esprocarb_CONF29_gas

Title:	esprocarb_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368107
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_CONF29_gas
S	-0.521965	0.646645	-1.405253
O	0.220667	-1.481491	-0.036111
N	1.722615	0.223371	-0.046897
C	2.729906	-0.571942	0.660223
C	3.925043	-0.916760	-0.250095
C	3.142428	0.109363	1.960458
C	4.833752	-1.943184	0.423659
C	3.467400	-1.441418	-1.607379
C	2.051528	1.586845	-0.430151
C	0.546882	-0.364349	-0.368132
C	1.447153	2.656206	0.469678
C	-2.006166	-0.405183	-1.460383
C	-2.975015	-0.103799	-0.357778
C	-3.973668	0.847440	-0.541740
C	-2.889866	-0.758593	0.867764
C	-4.868600	1.143126	0.474714
C	-3.783697	-0.463067	1.885316
C	-4.774808	0.488555	1.693749
H	2.237229	-1.509836	0.917541
H	4.518207	-0.007865	-0.413795
H	2.265808	0.355418	2.558945
H	3.768964	-0.549457	2.559478
H	3.709155	1.026800	1.788477
H	5.270760	-1.576242	1.351790
H	4.285092	-2.859793	0.651600
H	5.660352	-2.213024	-0.234235
H	4.325788	-1.731046	-2.214790
H	2.829736	-2.319894	-1.492804
H	2.905379	-0.699377	-2.174212
H	3.138455	1.674520	-0.423519
H	1.761387	1.761697	-1.469562
H	0.360140	2.599280	0.481911
H	1.803847	2.564264	1.494362
H	1.724504	3.646423	0.106760
H	-1.680425	-1.443773	-1.448371
H	-2.450788	-0.205854	-2.436074
H	-4.053771	1.362854	-1.491908
H	-2.116394	-1.498650	1.023379
H	-5.641275	1.883467	0.313199
H	-3.706520	-0.981392	2.832212
H	-5.473230	0.715812	2.488400

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	C12	1.819954
S1	C10	1.800045
O2	C10	1.210232
N3	C10	1.353128
N3	C4	1.465325
N3	C9	1.454004
C4	C6	1.524783
C4	H19	1.090224
C4	C5	1.541405
C5	C8	1.525426
C5	C7	1.527496
C5	H20	1.097603
C6	H23	1.091992
C6	H21	1.089584
C6	H22	1.088768
C7	H26	1.090370
C7	H24	1.089518
C7	H25	1.092317
C8	H27	1.090716
C8	H29	1.089859
C8	H28	1.091542
C9	H30	1.090478
C9	H31	1.093220
C9	C11	1.522660
C11	H34	1.090487
C11	H32	1.088571
C11	H33	1.088881
C12	H35	1.088541
C12	C13	1.498412
C12	H36	1.090593
C13	C15	1.392106
C13	C14	1.391404
C14	H37	1.083922
C14	C16	1.386186
C15	H38	1.081739
C15	C17	1.386247
C16	C18	1.386833
C16	H39	1.082229
C17	H40	1.082233
C17	C18	1.387294
C18	H41	1.082086

Total SCF energy

	Value	Units
Total Energy	-1113.72057089	Eh
Nuclear Repulsion	1491.78374517	Eh
Electronic Energy	-2605.50431606	Eh
One Electron Energy	-4483.49090414	Eh
Two Electron Energy	1877.98658808	Eh
Potential Energy	-2223.40656360	Eh
Kinetic Energy	1109.68599271	Eh
Virial Ratio	2.00363578
Dispersion correction	-0.019610301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97828	-23.24929	0.72900
y	0.07641	0.56028	0.63670
z	4.54665	-4.48291	0.06374
μ [Debye]			2.46552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72057089	Eh
Final Single Point Energy	-1113.74018119
Nuclear Repulsion	1491.78374517	Eh
Dispersion correction	-0.019610301	Eh

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