BhP_4Me_4Me

JOB |

Atomic coordinates [Å]

41
BhP_4Me_4Me_Par
C	-2.883581	-1.670931	1.464570
C	-1.743719	-0.914433	1.679385
C	-1.240914	-0.096210	0.670946
C	-1.902568	-0.046982	-0.549528
C	-3.048297	-0.805669	-0.757826
C	-3.556610	-1.629515	0.242025
H	-3.261103	-2.303529	2.260438
H	-1.235002	-0.967756	2.636503
H	-1.533980	0.578340	-1.356289
H	-3.552695	-0.755983	-1.716214
C	0.042885	0.660457	0.930710
C	0.773260	2.271078	-0.837561
C	-0.933592	2.881740	0.636904
C	0.664271	3.477773	-1.500956
H	1.482896	1.505158	-1.115475
C	-1.080008	4.101128	0.020360
H	-1.541003	2.566422	1.474736
C	-0.269300	4.407110	-1.069155
H	1.311936	3.675078	-2.344199
H	-1.821147	4.797178	0.388704
H	-0.367766	5.360757	-1.573212
C	1.312016	-0.086603	0.596540
C	2.496921	0.274005	1.237719
C	1.339707	-1.106149	-0.348455
C	3.686405	-0.364782	0.929688
H	2.489716	1.059497	1.987715
C	2.536145	-1.742713	-0.653459
H	0.426076	-1.416714	-0.840408
C	3.725617	-1.385262	-0.022763
H	4.598046	-0.075168	1.440403
H	2.542006	-2.538354	-1.389982
N	-0.014938	1.995549	0.209511
H	0.081317	0.938695	1.985426
C	-4.800336	-2.449340	0.025796
H	-4.610299	-3.503790	0.235075
H	-5.599207	-2.121756	0.694710
H	-5.159953	-2.363815	-0.999400
C	5.012885	-2.102262	-0.327864
H	5.190903	-2.888900	0.409675
H	4.983030	-2.569669	-1.312189
H	5.862861	-1.419672	-0.292711

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	C2	1.384818
C1	H7	1.084486
C1	C6	1.396173
C2	H8	1.085224
C2	C3	1.392570
C3	C4	1.389160
C3	C11	1.512667
C4	H9	1.085241
C4	C5	1.389852
C5	H10	1.084156
C5	C6	1.391692
C6	C34	1.505232
C11	N32	1.518533
C11	C22	1.510120
C11	H33	1.091476
C12	N32	1.339228
C12	C14	1.381334
C12	H15	1.080487
C13	N32	1.346077
C13	C16	1.374217
C13	H17	1.081821
C14	H19	1.081415
C14	C18	1.386245
C16	H20	1.081411
C16	C18	1.392090
C18	H21	1.083149
C22	C23	1.394686
C22	C24	1.390416
C23	H26	1.086068
C23	C25	1.384848
C24	C27	1.389138
C24	H28	1.083139
C25	C29	1.396453
C25	H30	1.084341
C27	H31	1.084226
C27	C29	1.392980
C29	C38	1.504737
C34	H36	1.092223
C34	H35	1.091685
C34	H37	1.089801
C38	H39	1.092911
C38	H41	1.090699
C38	H40	1.090072

Total SCF energy

	Value	Units
Total Energy	-829.32036889590381	Eh
Nuclear Repulsion	1558.29662715090899	Eh
Electronic Energy	-2387.61700014108419	Eh
One Electron Energy	-4194.25011341927802	Eh
Two Electron Energy	1806.63311327819383	Eh
Potential Energy	-1655.00326417803581	Eh
Kinetic Energy	825.68289528213199	Eh
Virial Ratio	2.00440541233754

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.155593947	-0.209506083	-0.053912136
y	-7.042631455	9.621097792	2.578466336
z	-1.646029003	1.229804074	-0.416224929
μ [Debye]			6.640195332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-829.3203689	Eh
Dispersion correction	-0.10053892	Eh
Final Single Point Energy	-829.42588245	Eh
Nuclear Repulsion	1558.29662715	Eh

JOB |

Atomic coordinates [Å]

41
BhP_4Me_4Me_Par
C	-2.883581	-1.670931	1.464570
C	-1.743719	-0.914433	1.679385
C	-1.240914	-0.096210	0.670946
C	-1.902568	-0.046982	-0.549528
C	-3.048297	-0.805669	-0.757826
C	-3.556610	-1.629515	0.242025
H	-3.261103	-2.303529	2.260438
H	-1.235002	-0.967756	2.636503
H	-1.533980	0.578340	-1.356289
H	-3.552695	-0.755983	-1.716214
C	0.042885	0.660457	0.930710
C	0.773260	2.271078	-0.837561
C	-0.933592	2.881740	0.636904
C	0.664271	3.477773	-1.500956
H	1.482896	1.505158	-1.115475
C	-1.080008	4.101128	0.020360
H	-1.541003	2.566422	1.474736
C	-0.269300	4.407110	-1.069155
H	1.311936	3.675078	-2.344199
H	-1.821147	4.797178	0.388704
H	-0.367766	5.360757	-1.573212
C	1.312016	-0.086603	0.596540
C	2.496921	0.274005	1.237719
C	1.339707	-1.106149	-0.348455
C	3.686405	-0.364782	0.929688
H	2.489716	1.059497	1.987715
C	2.536145	-1.742713	-0.653459
H	0.426076	-1.416714	-0.840408
C	3.725617	-1.385262	-0.022763
H	4.598046	-0.075168	1.440403
H	2.542006	-2.538354	-1.389982
N	-0.014938	1.995549	0.209511
H	0.081317	0.938695	1.985426
C	-4.800336	-2.449340	0.025796
H	-4.610299	-3.503790	0.235075
H	-5.599207	-2.121756	0.694710
H	-5.159953	-2.363815	-0.999400
C	5.012885	-2.102262	-0.327864
H	5.190903	-2.888900	0.409675
H	4.983030	-2.569669	-1.312189
H	5.862861	-1.419672	-0.292711

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	C2	1.384818
C1	H7	1.084486
C1	C6	1.396173
C2	H8	1.085224
C2	C3	1.392570
C3	C4	1.389160
C3	C11	1.512667
C4	H9	1.085241
C4	C5	1.389852
C5	H10	1.084156
C5	C6	1.391692
C6	C34	1.505232
C11	N32	1.518533
C11	C22	1.510120
C11	H33	1.091476
C12	N32	1.339228
C12	C14	1.381334
C12	H15	1.080487
C13	N32	1.346077
C13	C16	1.374217
C13	H17	1.081821
C14	H19	1.081415
C14	C18	1.386245
C16	H20	1.081411
C16	C18	1.392090
C18	H21	1.083149
C22	C23	1.394686
C22	C24	1.390416
C23	H26	1.086068
C23	C25	1.384848
C24	C27	1.389138
C24	H28	1.083139
C25	C29	1.396453
C25	H30	1.084341
C27	H31	1.084226
C27	C29	1.392980
C29	C38	1.504737
C34	H36	1.092223
C34	H35	1.091685
C34	H37	1.089801
C38	H39	1.092911
C38	H41	1.090699
C38	H40	1.090072

Total SCF energy

	Value	Units
Total Energy	-829.32534258449516	Eh
Nuclear Repulsion	1558.75533858344011	Eh
Electronic Energy	-2388.08068539079932	Eh
One Electron Energy	-4195.18942786038588	Eh
Two Electron Energy	1807.10874246958656	Eh
Potential Energy	-1654.91568834512736	Eh
Kinetic Energy	825.59034576063232	Eh
Virial Ratio	2.00452403161331

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.155593947	-0.209475614	-0.053881667
y	-7.042631455	9.621150982	2.578519526
z	-1.646029003	1.229850117	-0.416178886
μ [Debye]			6.640308531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-829.32534258	Eh
Dispersion correction	-0.10053892	Eh
Final Single Point Energy	-829.42588151	Eh
Nuclear Repulsion	1558.75533858	Eh
Zero point vibrational energy	0.35083875	Eh


Total enthalpy	-829.05560544	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02800541	Eh
Rotational entropy	0.01632685	Eh
Translational entropy	0.02030078	Eh
Final entropy	0.06463304	Eh
Final Gibbs free energy	-829.12023849	Eh

JOB |

Atomic coordinates [Å]

41
BhP_4Me_4Me_Par
C	-2.883581	-1.670931	1.464570
C	-1.743719	-0.914433	1.679385
C	-1.240914	-0.096210	0.670946
C	-1.902568	-0.046982	-0.549528
C	-3.048297	-0.805669	-0.757826
C	-3.556610	-1.629515	0.242025
H	-3.261103	-2.303529	2.260438
H	-1.235002	-0.967756	2.636503
H	-1.533980	0.578340	-1.356289
H	-3.552695	-0.755983	-1.716214
C	0.042885	0.660457	0.930710
C	0.773260	2.271078	-0.837561
C	-0.933592	2.881740	0.636904
C	0.664271	3.477773	-1.500956
H	1.482896	1.505158	-1.115475
C	-1.080008	4.101128	0.020360
H	-1.541003	2.566422	1.474736
C	-0.269300	4.407110	-1.069155
H	1.311936	3.675078	-2.344199
H	-1.821147	4.797178	0.388704
H	-0.367766	5.360757	-1.573212
C	1.312016	-0.086603	0.596540
C	2.496921	0.274005	1.237719
C	1.339707	-1.106149	-0.348455
C	3.686405	-0.364782	0.929688
H	2.489716	1.059497	1.987715
C	2.536145	-1.742713	-0.653459
H	0.426076	-1.416714	-0.840408
C	3.725617	-1.385262	-0.022763
H	4.598046	-0.075168	1.440403
H	2.542006	-2.538354	-1.389982
N	-0.014938	1.995549	0.209511
H	0.081317	0.938695	1.985426
C	-4.800336	-2.449340	0.025796
H	-4.610299	-3.503790	0.235075
H	-5.599207	-2.121756	0.694710
H	-5.159953	-2.363815	-0.999400
C	5.012885	-2.102262	-0.327864
H	5.190903	-2.888900	0.409675
H	4.983030	-2.569669	-1.312189
H	5.862861	-1.419672	-0.292711

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	C2	1.384818
C1	H7	1.084486
C1	C6	1.396173
C2	H8	1.085224
C2	C3	1.392570
C3	C4	1.389160
C3	C11	1.512667
C4	H9	1.085241
C4	C5	1.389852
C5	H10	1.084156
C5	C6	1.391692
C6	C34	1.505232
C11	N32	1.518533
C11	C22	1.510120
C11	H33	1.091476
C12	N32	1.339228
C12	C14	1.381334
C12	H15	1.080487
C13	N32	1.346077
C13	C16	1.374217
C13	H17	1.081821
C14	H19	1.081415
C14	C18	1.386245
C16	H20	1.081411
C16	C18	1.392090
C18	H21	1.083149
C22	C23	1.394686
C22	C24	1.390416
C23	H26	1.086068
C23	C25	1.384848
C24	C27	1.389138
C24	H28	1.083139
C25	C29	1.396453
C25	H30	1.084341
C27	H31	1.084226
C27	C29	1.392980
C29	C38	1.504737
C34	H36	1.092223
C34	H35	1.091685
C34	H37	1.089801
C38	H39	1.092911
C38	H41	1.090699
C38	H40	1.090072

Total SCF energy

	Value	Units
Total Energy	-823.56357251881104	Eh
Nuclear Repulsion	1558.75533858344011	Eh
Electronic Energy	-2382.31891110225115	Eh
One Electron Energy	-4192.87662668315261	Eh
Two Electron Energy	1810.55771558090146	Eh
Potential Energy	-1646.36525461293036	Eh
Kinetic Energy	822.80168209411931	Eh
Virial Ratio	2.00092597091288
CCSD Energy	-827.00820052	Eh
CCSD(T) Energy	-827.17862138
T1 diagnostic	0.010379659

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.155593947	-0.205451649	-0.049857702
y	-7.042631455	9.673693697	2.631062242
z	-1.646029003	1.222107829	-0.423921174
μ [Debye]			6.775063978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-823.56357252	Eh
Final Single Point Energy	-827.17862138	Eh
Nuclear Repulsion	1558.75533858	Eh
CCSD Energy	-827.00820052	Eh
CCSD(T) Energy	-827.17862138

Report data

This HTML file

Title:	BhP_4Me_4Me_Par
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/501270
Program:	Orca 6.1.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C20H20N
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