esprocarb_CONF23_gas

Title:	esprocarb_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368112
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF23_gas
S	-0.479524	2.132025	0.226499
O	0.310209	0.140086	1.746841
N	1.679948	0.578789	-0.014949
C	2.532553	-0.577204	0.279520
C	2.288513	-1.723783	-0.721975
C	3.996056	-0.159841	0.375571
C	3.052303	-2.978379	-0.302816
C	0.803422	-2.044520	-0.870059
C	1.948732	1.355091	-1.213945
C	0.592350	0.784373	0.763776
C	2.617326	2.698110	-0.954350
C	-1.995297	1.607290	1.079890
C	-2.589521	0.365082	0.483779
C	-3.071565	0.371829	-0.822769
C	-2.659178	-0.813023	1.217237
C	-3.615980	-0.771289	-1.382270
C	-3.206612	-1.960080	0.658918
C	-3.685000	-1.943841	-0.641107
H	2.222920	-0.931847	1.262944
H	2.673226	-1.418709	-1.703856
H	4.415976	0.121505	-0.592590
H	4.110211	0.684150	1.055412
H	4.604299	-0.973899	0.766834
H	2.756889	-3.300132	0.698571
H	2.837851	-3.801642	-0.984957
H	4.132693	-2.836139	-0.303693
H	0.226502	-1.207952	-1.264306
H	0.662696	-2.882113	-1.554567
H	0.358792	-2.321229	0.087113
H	2.586926	0.751866	-1.859997
H	1.021085	1.500258	-1.771893
H	2.777892	3.222828	-1.896757
H	2.004979	3.339756	-0.321427
H	3.585237	2.575329	-0.470266
H	-2.670394	2.458276	0.969325
H	-1.784576	1.488197	2.141152
H	-3.007985	1.280069	-1.410721
H	-2.270471	-0.836620	2.226502
H	-3.987075	-0.749090	-2.398659
H	-3.251645	-2.870613	1.242157
H	-4.108589	-2.839004	-1.077464

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	C10	1.803814
S1	C12	1.816918
O2	C10	1.208770
N3	C9	1.453438
N3	C4	1.466277
N3	C10	1.353347
C4	C6	1.524880
C4	H19	1.090306
C4	C5	1.541814
C5	C8	1.526531
C5	H20	1.097800
C5	C7	1.527442
C6	H21	1.092165
C6	H23	1.088915
C6	H22	1.089741
C7	H25	1.090444
C7	H26	1.089714
C7	H24	1.092506
C8	H29	1.091074
C8	H27	1.090006
C8	H28	1.090833
C9	C11	1.522533
C9	H30	1.090209
C9	H31	1.092203
C11	H34	1.089158
C11	H33	1.089619
C11	H32	1.090523
C12	H36	1.088514
C12	H35	1.091860
C12	C13	1.500510
C13	C14	1.392652
C13	C15	1.389512
C14	H37	1.083803
C14	C16	1.384250
C15	H38	1.081788
C15	C17	1.388216
C16	H39	1.082243
C16	C18	1.388872
C17	H40	1.082250
C17	C18	1.385346
C18	H41	1.082198

Total SCF energy

	Value	Units
Total Energy	-1113.71887154	Eh
Nuclear Repulsion	1536.77000691	Eh
Electronic Energy	-2650.48887845	Eh
One Electron Energy	-4573.60512681	Eh
Two Electron Energy	1923.11624836	Eh
Potential Energy	-2223.40305121	Eh
Kinetic Energy	1109.68417967	Eh
Virial Ratio	2.00363589
Dispersion correction	-0.021551370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91921	-18.36541	0.55380
y	-8.97497	8.93147	-0.04350
z	-6.95535	6.15851	-0.79684
μ [Debye]			2.46900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71887154	Eh
Final Single Point Energy	-1113.74042291
Nuclear Repulsion	1536.77000691	Eh
Dispersion correction	-0.021551370	Eh

Report data

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