eptc_CONF11_gas

Title:	eptc_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368207
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF11_gas
S	-1.667757	-0.623034	-0.448312
O	-0.848952	1.085799	1.389246
N	0.811051	0.043147	0.260709
C	1.824897	0.687247	1.086782
C	1.241099	-0.945375	-0.709379
C	2.120147	2.129654	0.693193
C	1.373901	-2.350715	-0.133810
C	-0.486724	0.304379	0.540535
C	2.588073	2.290440	-0.745043
C	1.839736	-3.349215	-1.182429
C	-3.211204	0.077669	0.191725
C	-3.558985	1.428944	-0.402314
H	2.734639	0.088304	1.000556
H	1.520738	0.647459	2.133533
H	2.202120	-0.617194	-1.112109
H	0.557412	-0.947961	-1.561855
H	1.231423	2.737041	0.869751
H	2.887761	2.505551	1.375576
H	2.078646	-2.333475	0.702553
H	0.411635	-2.661801	0.278425
H	2.814913	3.332895	-0.967653
H	3.492583	1.711403	-0.943200
H	1.823253	1.969041	-1.452926
H	1.133796	-3.412201	-2.011876
H	2.810879	-3.073262	-1.597038
H	1.936883	-4.348526	-0.759706
H	-3.968725	-0.666802	-0.057926
H	-3.142948	0.124451	1.277401
H	-4.522316	1.770129	-0.019363
H	-2.812813	2.174556	-0.137429
H	-3.627321	1.378876	-1.488269

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.811867
S1	C8	1.797986
O2	C8	1.209188
N3	C5	1.450237
N3	C8	1.353058
N3	C4	1.457788
C4	H14	1.090772
C4	C6	1.524015
C4	H13	1.092611
C5	C7	1.524433
C5	H15	1.092454
C5	H16	1.092772
C6	C9	1.520963
C6	H18	1.093698
C6	H17	1.090835
C7	H19	1.093831
C7	C10	1.521054
C7	H20	1.092093
C9	H21	1.089828
C9	H23	1.090571
C9	H22	1.092103
C10	H26	1.089383
C10	H25	1.091407
C10	H24	1.091009
C11	H28	1.088825
C11	H27	1.091055
C11	C12	1.516502
C12	H29	1.091359
C12	H30	1.087600
C12	H31	1.089254

Total SCF energy

	Value	Units
Total Energy	-882.66198743	Eh
Nuclear Repulsion	873.39320914	Eh
Electronic Energy	-1756.05519657	Eh
One Electron Energy	-2940.57433066	Eh
Two Electron Energy	1184.51913409	Eh
Potential Energy	-1762.33705323	Eh
Kinetic Energy	879.67506580	Eh
Virial Ratio	2.00339548
Dispersion correction	-0.012370445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12815	-8.54912	0.57904
y	0.23296	-0.65161	-0.41865
z	-4.07187	3.66996	-0.40191
μ [Debye]			2.08379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66198743	Eh
Final Single Point Energy	-882.67435788
Nuclear Repulsion	873.39320914	Eh
Dispersion correction	-0.012370445	Eh

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