BhP_4OMe_4OMe

JOB |

Atomic coordinates [Å]

43
BhP_4OMe_4OMe_Par
C	-2.903504	-1.746539	1.379776
C	-1.756292	-1.015904	1.603165
C	-1.263019	-0.141902	0.631516
C	-1.953544	-0.018793	-0.564626
C	-3.115448	-0.745773	-0.805697
C	-3.595564	-1.618497	0.169272
H	-3.291457	-2.425159	2.128850
H	-1.227945	-1.131273	2.543967
H	-1.597212	0.649476	-1.342205
H	-3.630463	-0.624192	-1.747995
C	0.037114	0.579775	0.903588
C	0.761486	2.318940	-0.746858
C	-0.949320	2.815823	0.764188
C	0.650694	3.570801	-1.321034
H	1.474092	1.576722	-1.076858
C	-1.096942	4.077227	0.239092
H	-1.557592	2.437667	1.574930
C	-0.285549	4.463936	-0.824060
H	1.299318	3.830659	-2.146410
H	-1.839580	4.743190	0.656778
H	-0.385430	5.451742	-1.257064
C	1.285057	-0.155105	0.486725
C	2.478953	0.096402	1.153212
C	1.287067	-1.074190	-0.565983
C	3.661435	-0.531925	0.785706
H	2.495923	0.794261	1.985240
C	2.453503	-1.704722	-0.947157
H	0.363681	-1.310784	-1.080419
C	3.653186	-1.439118	-0.275537
H	4.568984	-0.320346	1.332912
H	2.463005	-2.425092	-1.755383
N	-0.028529	1.965305	0.274196
O	-4.706450	-2.368827	0.044366
O	4.733450	-2.107889	-0.714784
H	0.106997	0.790093	1.972487
C	5.973673	-1.904856	-0.047037
H	6.692519	-2.542947	-0.554421
H	6.293384	-0.862119	-0.123386
H	5.903719	-2.196976	1.003965
C	-5.442201	-2.287358	-1.169387
H	-6.280495	-2.970043	-1.056478
H	-5.817427	-1.273328	-1.333061
H	-4.830100	-2.598964	-2.020188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.400236
C1	C2	1.378342
C1	H7	1.082656
C2	H8	1.085158
C2	C3	1.396889
C3	C4	1.386628
C3	C11	1.511683
C4	C5	1.391631
C4	H9	1.085442
C5	H10	1.080716
C5	C6	1.393816
C6	O33	1.346352
C11	N32	1.523199
C11	H35	1.091633
C11	C22	1.507045
C12	N32	1.338556
C12	C14	1.381705
C12	H15	1.080553
C13	N32	1.345856
C13	C16	1.374285
C13	H17	1.081804
C14	H19	1.081427
C14	C18	1.386082
C16	H20	1.081425
C16	C18	1.392191
C18	H21	1.083157
C22	C23	1.390269
C22	C24	1.397467
C23	C25	1.388567
C23	H26	1.086078
C24	C27	1.379651
C24	H28	1.083173
C25	H30	1.080669
C25	C29	1.396175
C27	H31	1.082706
C27	C29	1.400306
C29	O34	1.344308
O33	C40	1.421676
O34	C36	1.423117
C36	H37	1.086894
C36	H38	1.093318
C36	H39	1.093084
C40	H43	1.093448
C40	H42	1.093545
C40	H41	1.086989

Total SCF energy

	Value	Units
Total Energy	-979.81922878031207	Eh
Nuclear Repulsion	1818.51648423157690	Eh
Electronic Energy	-2798.33571478736258	Eh
One Electron Energy	-4919.31789342518186	Eh
Two Electron Energy	2120.98217863781929	Eh
Potential Energy	-1955.37771367681307	Eh
Kinetic Energy	975.55848489650089	Eh
Virial Ratio	2.00436749200563

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.141145256	-0.975843528	0.165301728
y	-0.314401068	3.615707845	3.301306777
z	-2.222461820	1.933626678	-0.288835142
μ [Debye]			8.433782608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-979.81922878	Eh
Dispersion correction	-0.10326942	Eh
Final Single Point Energy	-979.92249782	Eh
Nuclear Repulsion	1818.51648423	Eh

JOB |

Atomic coordinates [Å]

43
BhP_4OMe_4OMe_Par
C	-2.903504	-1.746539	1.379776
C	-1.756292	-1.015904	1.603165
C	-1.263019	-0.141902	0.631516
C	-1.953544	-0.018793	-0.564626
C	-3.115448	-0.745773	-0.805697
C	-3.595564	-1.618497	0.169272
H	-3.291457	-2.425159	2.128850
H	-1.227945	-1.131273	2.543967
H	-1.597212	0.649476	-1.342205
H	-3.630463	-0.624192	-1.747995
C	0.037114	0.579775	0.903588
C	0.761486	2.318940	-0.746858
C	-0.949320	2.815823	0.764188
C	0.650694	3.570801	-1.321034
H	1.474092	1.576722	-1.076858
C	-1.096942	4.077227	0.239092
H	-1.557592	2.437667	1.574930
C	-0.285549	4.463936	-0.824060
H	1.299318	3.830659	-2.146410
H	-1.839580	4.743190	0.656778
H	-0.385430	5.451742	-1.257064
C	1.285057	-0.155105	0.486725
C	2.478953	0.096402	1.153212
C	1.287067	-1.074190	-0.565983
C	3.661435	-0.531925	0.785706
H	2.495923	0.794261	1.985240
C	2.453503	-1.704722	-0.947157
H	0.363681	-1.310784	-1.080419
C	3.653186	-1.439118	-0.275537
H	4.568984	-0.320346	1.332912
H	2.463005	-2.425092	-1.755383
N	-0.028529	1.965305	0.274196
O	-4.706450	-2.368827	0.044366
O	4.733450	-2.107889	-0.714784
H	0.106997	0.790093	1.972487
C	5.973673	-1.904856	-0.047037
H	6.692519	-2.542947	-0.554421
H	6.293384	-0.862119	-0.123386
H	5.903719	-2.196976	1.003965
C	-5.442201	-2.287358	-1.169387
H	-6.280495	-2.970043	-1.056478
H	-5.817427	-1.273328	-1.333061
H	-4.830100	-2.598964	-2.020188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.400236
C1	C2	1.378342
C1	H7	1.082656
C2	H8	1.085158
C2	C3	1.396889
C3	C4	1.386628
C3	C11	1.511683
C4	C5	1.391631
C4	H9	1.085442
C5	H10	1.080716
C5	C6	1.393816
C6	O33	1.346352
C11	N32	1.523199
C11	H35	1.091633
C11	C22	1.507045
C12	N32	1.338556
C12	C14	1.381705
C12	H15	1.080553
C13	N32	1.345856
C13	C16	1.374285
C13	H17	1.081804
C14	H19	1.081427
C14	C18	1.386082
C16	H20	1.081425
C16	C18	1.392191
C18	H21	1.083157
C22	C23	1.390269
C22	C24	1.397467
C23	C25	1.388567
C23	H26	1.086078
C24	C27	1.379651
C24	H28	1.083173
C25	H30	1.080669
C25	C29	1.396175
C27	H31	1.082706
C27	C29	1.400306
C29	O34	1.344308
O33	C40	1.421676
O34	C36	1.423117
C36	H37	1.086894
C36	H38	1.093318
C36	H39	1.093084
C40	H43	1.093448
C40	H42	1.093545
C40	H41	1.086989

Total SCF energy

	Value	Units
Total Energy	-979.81923039288449	Eh
Nuclear Repulsion	1818.60681521721949	Eh
Electronic Energy	-2798.42604894727720	Eh
One Electron Energy	-4919.49287894430472	Eh
Two Electron Energy	2121.06682999702753	Eh
Potential Energy	-1955.39493896967997	Eh
Kinetic Energy	975.57570857679536	Eh
Virial Ratio	2.00434976166256

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.141145256	-0.975861875	0.165283381
y	-0.314401068	3.615681002	3.301279934
z	-2.222461820	1.933635416	-0.288826405
μ [Debye]			8.433710466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-979.81923039	Eh
Dispersion correction	-0.10326942	Eh
Final Single Point Energy	-979.92249982	Eh
Nuclear Repulsion	1818.60681522	Eh
Zero point vibrational energy	0.36149745	Eh


Total enthalpy	-979.54024871	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02993873	Eh
Rotational entropy	0.01671691	Eh
Translational entropy	0.020457	Eh
Final entropy	0.06711264	Eh
Final Gibbs free energy	-979.60736135	Eh

JOB |

Atomic coordinates [Å]

43
BhP_4OMe_4OMe_Par
C	-2.903504	-1.746539	1.379776
C	-1.756292	-1.015904	1.603165
C	-1.263019	-0.141902	0.631516
C	-1.953544	-0.018793	-0.564626
C	-3.115448	-0.745773	-0.805697
C	-3.595564	-1.618497	0.169272
H	-3.291457	-2.425159	2.128850
H	-1.227945	-1.131273	2.543967
H	-1.597212	0.649476	-1.342205
H	-3.630463	-0.624192	-1.747995
C	0.037114	0.579775	0.903588
C	0.761486	2.318940	-0.746858
C	-0.949320	2.815823	0.764188
C	0.650694	3.570801	-1.321034
H	1.474092	1.576722	-1.076858
C	-1.096942	4.077227	0.239092
H	-1.557592	2.437667	1.574930
C	-0.285549	4.463936	-0.824060
H	1.299318	3.830659	-2.146410
H	-1.839580	4.743190	0.656778
H	-0.385430	5.451742	-1.257064
C	1.285057	-0.155105	0.486725
C	2.478953	0.096402	1.153212
C	1.287067	-1.074190	-0.565983
C	3.661435	-0.531925	0.785706
H	2.495923	0.794261	1.985240
C	2.453503	-1.704722	-0.947157
H	0.363681	-1.310784	-1.080419
C	3.653186	-1.439118	-0.275537
H	4.568984	-0.320346	1.332912
H	2.463005	-2.425092	-1.755383
N	-0.028529	1.965305	0.274196
O	-4.706450	-2.368827	0.044366
O	4.733450	-2.107889	-0.714784
H	0.106997	0.790093	1.972487
C	5.973673	-1.904856	-0.047037
H	6.692519	-2.542947	-0.554421
H	6.293384	-0.862119	-0.123386
H	5.903719	-2.196976	1.003965
C	-5.442201	-2.287358	-1.169387
H	-6.280495	-2.970043	-1.056478
H	-5.817427	-1.273328	-1.333061
H	-4.830100	-2.598964	-2.020188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.400236
C1	C2	1.378342
C1	H7	1.082656
C2	H8	1.085158
C2	C3	1.396889
C3	C4	1.386628
C3	C11	1.511683
C4	C5	1.391631
C4	H9	1.085442
C5	H10	1.080716
C5	C6	1.393816
C6	O33	1.346352
C11	N32	1.523199
C11	H35	1.091633
C11	C22	1.507045
C12	N32	1.338556
C12	C14	1.381705
C12	H15	1.080553
C13	N32	1.345856
C13	C16	1.374285
C13	H17	1.081804
C14	H19	1.081427
C14	C18	1.386082
C16	H20	1.081425
C16	C18	1.392191
C18	H21	1.083157
C22	C23	1.390269
C22	C24	1.397467
C23	C25	1.388567
C23	H26	1.086078
C24	C27	1.379651
C24	H28	1.083173
C25	H30	1.080669
C25	C29	1.396175
C27	H31	1.082706
C27	C29	1.400306
C29	O34	1.344308
O33	C40	1.421676
O34	C36	1.423117
C36	H37	1.086894
C36	H38	1.093318
C36	H39	1.093084
C40	H43	1.093448
C40	H42	1.093545
C40	H41	1.086989

Total SCF energy

	Value	Units
Total Energy	-973.31760908634010	Eh
Nuclear Repulsion	1818.60681521721949	Eh
Electronic Energy	-2791.92442430355959	Eh
One Electron Energy	-4917.10182389397414	Eh
Two Electron Energy	2125.17739959041455	Eh
Potential Energy	-1945.66722786367109	Eh
Kinetic Energy	972.34961877733110	Eh
Virial Ratio	2.00099551672600
CCSD Energy	-977.21855613	Eh
CCSD(T) Energy	-977.40584468
T1 diagnostic	0.011170347

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.141145256	-0.962842133	0.178303123
y	-0.314401068	3.778335162	3.463934094
z	-2.222461820	1.959914580	-0.262547240
μ [Debye]			8.841498276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.31760909	Eh
Final Single Point Energy	-977.40584469	Eh
Nuclear Repulsion	1818.60681522	Eh
CCSD Energy	-977.21855613	Eh
CCSD(T) Energy	-977.40584468

Report data

This HTML file

Title:	BhP_4OMe_4OMe_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501282
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C20H20NO2
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results