BhP_4OMe_4Me

JOB |

Atomic coordinates [Å]

42
BhP_4OMe_4Me_Par
C	-2.907343	-1.656858	1.444541
C	-1.772393	-0.904947	1.660140
C	-1.247590	-0.094729	0.650494
C	-1.894036	-0.056418	-0.575699
C	-3.043210	-0.805353	-0.809437
C	-3.555072	-1.614354	0.203872
H	-3.319729	-2.286452	2.222790
H	-1.278926	-0.953188	2.625415
H	-1.511969	0.560412	-1.382950
H	-3.524077	-0.750212	-1.775692
C	0.037015	0.653792	0.920057
C	0.782572	2.278747	-0.830459
C	-0.933967	2.879585	0.636408
C	0.680837	3.491530	-1.484161
H	1.493211	1.514130	-1.109434
C	-1.072930	4.105000	0.030127
H	-1.548455	2.557254	1.466348
C	-0.253581	4.419089	-1.050657
H	1.335156	3.694951	-2.320790
H	-1.814856	4.799574	0.399693
H	-0.346026	5.377634	-1.546503
C	1.309103	-0.089936	0.587972
C	2.492272	0.273727	1.230954
C	1.340927	-1.110909	-0.355023
C	3.683682	-0.362774	0.926030
H	2.481995	1.060064	1.980102
C	2.539369	-1.745420	-0.657091
H	0.428341	-1.424775	-0.846659
C	3.726912	-1.384511	-0.025024
H	4.593748	-0.070721	1.438206
H	2.548207	-2.542610	-1.391930
N	-0.013872	1.995485	0.208035
O	-4.657372	-2.378460	0.089249
H	0.071653	0.925564	1.976778
C	-5.349832	-2.381934	-1.152530
H	-6.189052	-3.060694	-1.024101
H	-5.722689	-1.383236	-1.396130
H	-4.706683	-2.745489	-1.958613
C	5.016284	-2.099340	-0.326457
H	5.195559	-2.883205	0.413713
H	4.988670	-2.569888	-1.309358
H	5.864560	-1.414545	-0.292637

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	1.400221
C1	C2	1.378392
C1	H7	1.082646
C2	H8	1.085169
C2	C3	1.396874
C3	C4	1.386690
C3	C11	1.511012
C4	C5	1.391452
C4	H9	1.085407
C5	H10	1.080705
C5	C6	1.394016
C6	O33	1.346128
C11	N32	1.519771
C11	C22	1.510503
C11	H34	1.091659
C12	N32	1.339041
C12	C14	1.381492
C12	H15	1.080497
C13	N32	1.345998
C13	C16	1.374238
C13	H17	1.081801
C14	H19	1.081416
C14	C18	1.386156
C16	H20	1.081419
C16	C18	1.392149
C18	H21	1.083152
C22	C23	1.394835
C22	C24	1.390194
C23	H26	1.086119
C23	C25	1.384764
C24	C27	1.389285
C24	H28	1.083066
C25	C29	1.396538
C25	H30	1.084361
C27	H31	1.084241
C27	C29	1.392847
C29	C39	1.504767
O33	C35	1.421804
C35	H38	1.093427
C35	H37	1.093509
C35	H36	1.086968
C39	H40	1.092902
C39	H42	1.090715
C39	H41	1.090079

Total SCF energy

	Value	Units
Total Energy	-904.56971482667484	Eh
Nuclear Repulsion	1688.38081574801845	Eh
Electronic Energy	-2592.95053463486011	Eh
One Electron Energy	-4556.70395344500957	Eh
Two Electron Energy	1963.75341881014947	Eh
Potential Energy	-1805.20713831490093	Eh
Kinetic Energy	900.63742348822620	Eh
Virial Ratio	2.00436612030091

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.251391375	-3.951420735	0.299970640
y	-3.711188071	6.632180456	2.920992385
z	-4.419035431	3.618532156	-0.800503275
μ [Debye]			7.736000689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-904.56971483	Eh
Dispersion correction	-0.10190763	Eh
Final Single Point Energy	-904.67384396	Eh
Nuclear Repulsion	1688.38081575	Eh

JOB |

Atomic coordinates [Å]

42
BhP_4OMe_4Me_Par
C	-2.907343	-1.656858	1.444541
C	-1.772393	-0.904947	1.660140
C	-1.247590	-0.094729	0.650494
C	-1.894036	-0.056418	-0.575699
C	-3.043210	-0.805353	-0.809437
C	-3.555072	-1.614354	0.203872
H	-3.319729	-2.286452	2.222790
H	-1.278926	-0.953188	2.625415
H	-1.511969	0.560412	-1.382950
H	-3.524077	-0.750212	-1.775692
C	0.037015	0.653792	0.920057
C	0.782572	2.278747	-0.830459
C	-0.933967	2.879585	0.636408
C	0.680837	3.491530	-1.484161
H	1.493211	1.514130	-1.109434
C	-1.072930	4.105000	0.030127
H	-1.548455	2.557254	1.466348
C	-0.253581	4.419089	-1.050657
H	1.335156	3.694951	-2.320790
H	-1.814856	4.799574	0.399693
H	-0.346026	5.377634	-1.546503
C	1.309103	-0.089936	0.587972
C	2.492272	0.273727	1.230954
C	1.340927	-1.110909	-0.355023
C	3.683682	-0.362774	0.926030
H	2.481995	1.060064	1.980102
C	2.539369	-1.745420	-0.657091
H	0.428341	-1.424775	-0.846659
C	3.726912	-1.384511	-0.025024
H	4.593748	-0.070721	1.438206
H	2.548207	-2.542610	-1.391930
N	-0.013872	1.995485	0.208035
O	-4.657372	-2.378460	0.089249
H	0.071653	0.925564	1.976778
C	-5.349832	-2.381934	-1.152530
H	-6.189052	-3.060694	-1.024101
H	-5.722689	-1.383236	-1.396130
H	-4.706683	-2.745489	-1.958613
C	5.016284	-2.099340	-0.326457
H	5.195559	-2.883205	0.413713
H	4.988670	-2.569888	-1.309358
H	5.864560	-1.414545	-0.292637

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	1.400221
C1	C2	1.378392
C1	H7	1.082646
C2	H8	1.085169
C2	C3	1.396874
C3	C4	1.386690
C3	C11	1.511012
C4	C5	1.391452
C4	H9	1.085407
C5	H10	1.080705
C5	C6	1.394016
C6	O33	1.346128
C11	N32	1.519771
C11	C22	1.510503
C11	H34	1.091659
C12	N32	1.339041
C12	C14	1.381492
C12	H15	1.080497
C13	N32	1.345998
C13	C16	1.374238
C13	H17	1.081801
C14	H19	1.081416
C14	C18	1.386156
C16	H20	1.081419
C16	C18	1.392149
C18	H21	1.083152
C22	C23	1.394835
C22	C24	1.390194
C23	H26	1.086119
C23	C25	1.384764
C24	C27	1.389285
C24	H28	1.083066
C25	C29	1.396538
C25	H30	1.084361
C27	H31	1.084241
C27	C29	1.392847
C29	C39	1.504767
O33	C35	1.421804
C35	H38	1.093427
C35	H37	1.093509
C35	H36	1.086968
C39	H40	1.092902
C39	H42	1.090715
C39	H41	1.090079

Total SCF energy

	Value	Units
Total Energy	-904.57193563227281	Eh
Nuclear Repulsion	1687.99029104887882	Eh
Electronic Energy	-2592.56223232499406	Eh
One Electron Energy	-4555.93267343915613	Eh
Two Electron Energy	1963.37044111416208	Eh
Potential Energy	-1805.15479249589816	Eh
Kinetic Energy	900.58285686362535	Eh
Virial Ratio	2.00442944115385

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.251391375	-3.951421251	0.299970124
y	-3.711188071	6.632188279	2.921000208
z	-4.419035431	3.618497868	-0.800537564
μ [Debye]			7.736042567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-904.57193563	Eh
Dispersion correction	-0.10190763	Eh
Final Single Point Energy	-904.67384326	Eh
Nuclear Repulsion	1687.99029105	Eh
Zero point vibrational energy	0.35617822	Eh


Total enthalpy	-904.29758486	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02884697	Eh
Rotational entropy	0.0165236	Eh
Translational entropy	0.02038105	Eh
Final entropy	0.06575161	Eh
Final Gibbs free energy	-904.36333647	Eh

JOB |

Atomic coordinates [Å]

42
BhP_4OMe_4Me_Par
C	-2.907343	-1.656858	1.444541
C	-1.772393	-0.904947	1.660140
C	-1.247590	-0.094729	0.650494
C	-1.894036	-0.056418	-0.575699
C	-3.043210	-0.805353	-0.809437
C	-3.555072	-1.614354	0.203872
H	-3.319729	-2.286452	2.222790
H	-1.278926	-0.953188	2.625415
H	-1.511969	0.560412	-1.382950
H	-3.524077	-0.750212	-1.775692
C	0.037015	0.653792	0.920057
C	0.782572	2.278747	-0.830459
C	-0.933967	2.879585	0.636408
C	0.680837	3.491530	-1.484161
H	1.493211	1.514130	-1.109434
C	-1.072930	4.105000	0.030127
H	-1.548455	2.557254	1.466348
C	-0.253581	4.419089	-1.050657
H	1.335156	3.694951	-2.320790
H	-1.814856	4.799574	0.399693
H	-0.346026	5.377634	-1.546503
C	1.309103	-0.089936	0.587972
C	2.492272	0.273727	1.230954
C	1.340927	-1.110909	-0.355023
C	3.683682	-0.362774	0.926030
H	2.481995	1.060064	1.980102
C	2.539369	-1.745420	-0.657091
H	0.428341	-1.424775	-0.846659
C	3.726912	-1.384511	-0.025024
H	4.593748	-0.070721	1.438206
H	2.548207	-2.542610	-1.391930
N	-0.013872	1.995485	0.208035
O	-4.657372	-2.378460	0.089249
H	0.071653	0.925564	1.976778
C	-5.349832	-2.381934	-1.152530
H	-6.189052	-3.060694	-1.024101
H	-5.722689	-1.383236	-1.396130
H	-4.706683	-2.745489	-1.958613
C	5.016284	-2.099340	-0.326457
H	5.195559	-2.883205	0.413713
H	4.988670	-2.569888	-1.309358
H	5.864560	-1.414545	-0.292637

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	1.400221
C1	C2	1.378392
C1	H7	1.082646
C2	H8	1.085169
C2	C3	1.396874
C3	C4	1.386690
C3	C11	1.511012
C4	C5	1.391452
C4	H9	1.085407
C5	H10	1.080705
C5	C6	1.394016
C6	O33	1.346128
C11	N32	1.519771
C11	C22	1.510503
C11	H34	1.091659
C12	N32	1.339041
C12	C14	1.381492
C12	H15	1.080497
C13	N32	1.345998
C13	C16	1.374238
C13	H17	1.081801
C14	H19	1.081416
C14	C18	1.386156
C16	H20	1.081419
C16	C18	1.392149
C18	H21	1.083152
C22	C23	1.394835
C22	C24	1.390194
C23	H26	1.086119
C23	C25	1.384764
C24	C27	1.389285
C24	H28	1.083066
C25	C29	1.396538
C25	H30	1.084361
C27	H31	1.084241
C27	C29	1.392847
C29	C39	1.504767
O33	C35	1.421804
C35	H38	1.093427
C35	H37	1.093509
C35	H36	1.086968
C39	H40	1.092902
C39	H42	1.090715
C39	H41	1.090079

Total SCF energy

	Value	Units
Total Energy	-898.44024758187084	Eh
Nuclear Repulsion	1687.99029104887882	Eh
Electronic Energy	-2586.43053863074965	Eh
One Electron Energy	-4553.58333075582777	Eh
Two Electron Energy	1967.15279212507812	Eh
Potential Energy	-1796.01570278309327	Eh
Kinetic Energy	897.57545520122233	Eh
Virial Ratio	2.00096347596811
CCSD Energy	-902.11302515	Eh
CCSD(T) Energy	-902.29192058
T1 diagnostic	0.010791175

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.251391375	-3.877829253	0.373562122
y	-3.711188071	6.739792303	3.028604232
z	-4.419035431	3.594091000	-0.824944431
μ [Debye]			8.034866545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.44024758	Eh
Final Single Point Energy	-902.29192058	Eh
Nuclear Repulsion	1687.99029105	Eh
CCSD Energy	-902.11302515	Eh
CCSD(T) Energy	-902.29192058

Report data

This HTML file

Title:	BhP_4OMe_4Me_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501280
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C20H20NO
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