esprocarb_CONF64_gas

Title:	esprocarb_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368088
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_CONF64_gas
S	-0.574416	1.343948	-0.677216
O	0.181993	-1.182936	-0.674246
N	1.693100	0.269879	0.204420
C	2.596776	-0.813786	0.610534
C	3.911859	-0.796811	-0.184058
C	2.797765	-0.806797	2.125092
C	4.843382	-1.916930	0.275317
C	3.655297	-0.921773	-1.682339
C	2.065017	1.646077	0.494299
C	0.512638	-0.058466	-0.372619
C	2.613737	2.428032	-0.692456
C	-2.019497	0.489508	-1.379770
C	-3.055007	0.126057	-0.358723
C	-4.130720	0.974240	-0.117511
C	-2.963439	-1.062156	0.361279
C	-5.097020	0.647265	0.822011
C	-3.927774	-1.389383	1.301066
C	-4.997545	-0.537228	1.535530
H	2.078408	-1.738520	0.355705
H	4.423943	0.155362	0.006558
H	1.842942	-0.686868	2.636419
H	3.226906	-1.750645	2.457395
H	3.467841	-0.014051	2.463283
H	5.734256	-1.954457	-0.352373
H	5.180045	-1.790026	1.303687
H	4.352604	-2.890337	0.200949
H	4.593248	-0.882772	-2.237982
H	3.171944	-1.872457	-1.915065
H	3.014624	-0.128517	-2.065001
H	1.210413	2.172648	0.926420
H	2.813899	1.623551	1.285347
H	3.554450	2.011209	-1.049617
H	1.910813	2.444567	-1.523928
H	2.799505	3.461257	-0.397362
H	-1.657117	-0.383231	-1.920840
H	-2.425656	1.189393	-2.110797
H	-4.216254	1.901551	-0.672195
H	-2.131802	-1.730039	0.181809
H	-5.928747	1.317812	0.994653
H	-3.845197	-2.318064	1.850711
H	-5.750789	-0.797182	2.267658

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	1.819865
S1	C10	1.800342
O2	C10	1.210264
N3	C10	1.354354
N3	C9	1.454742
N3	C4	1.468294
C4	C6	1.527852
C4	H19	1.090310
C4	C5	1.536590
C5	H20	1.097815
C5	C7	1.527556
C5	C8	1.525217
C6	H23	1.091706
C6	H22	1.088777
C6	H21	1.089736
C7	H25	1.089491
C7	H26	1.092664
C7	H24	1.090440
C8	H28	1.091600
C8	H27	1.090877
C8	H29	1.089104
C9	H31	1.089536
C9	C11	1.523461
C9	H30	1.092865
C11	H33	1.088908
C11	H34	1.090479
C11	H32	1.089149
C12	C13	1.498971
C12	H36	1.090507
C12	H35	1.088921
C13	C14	1.390955
C13	C15	1.392350
C14	C16	1.386849
C14	H37	1.083926
C15	C17	1.385720
C15	H38	1.081618
C16	H39	1.082224
C16	C18	1.386372
C17	H40	1.082302
C17	C18	1.387642
C18	H41	1.082111

Total SCF energy

	Value	Units
Total Energy	-1113.71978275	Eh
Nuclear Repulsion	1484.01000292	Eh
Electronic Energy	-2597.72978567	Eh
One Electron Energy	-4467.93251201	Eh
Two Electron Energy	1870.20272634	Eh
Potential Energy	-2223.39962243	Eh
Kinetic Energy	1109.67983968	Eh
Virial Ratio	2.00364064
Dispersion correction	-0.019519372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.95839	-25.19834	0.76005
y	-2.65858	3.16759	0.50900
z	2.04636	-1.67802	0.36834
μ [Debye]			2.50651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71978275	Eh
Final Single Point Energy	-1113.73930212
Nuclear Repulsion	1484.01000292	Eh
Dispersion correction	-0.019519372	Eh

Report data

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