esprocarb_CONF130_water

Title:	esprocarb_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367982
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_CONF130_water
S	-0.668440	0.394283	-0.032931
O	0.819952	-1.550267	0.911700
N	1.974438	0.282557	0.206038
C	3.269960	-0.260030	0.650392
C	4.138100	-0.719134	-0.531420
C	3.980069	0.734091	1.564989
C	5.472621	-1.272578	-0.039260
C	3.427383	-1.769810	-1.377584
C	1.955289	1.549497	-0.517834
C	0.857160	-0.431250	0.419688
C	1.843186	1.423383	-2.029650
C	-1.885127	-0.834074	0.539776
C	-3.246081	-0.247043	0.309552
C	-3.929135	-0.483552	-0.880027
C	-3.836464	0.559178	1.279578
C	-5.187968	0.062408	-1.089973
C	-5.094524	1.105735	1.071686
C	-5.774463	0.856574	-0.113513
H	3.040456	-1.141957	1.248747
H	4.352896	0.153022	-1.160076
H	3.290663	1.156318	2.296069
H	4.768566	0.231062	2.122894
H	4.445305	1.556311	1.018774
H	6.053578	-1.662225	-0.876463
H	6.085148	-0.516842	0.451635
H	5.323214	-2.093664	0.666353
H	4.050445	-2.063330	-2.223877
H	3.223623	-2.670281	-0.793604
H	2.480110	-1.414884	-1.784087
H	1.151316	2.179382	-0.129326
H	2.871740	2.082046	-0.271828
H	2.714542	0.931071	-2.458933
H	0.955100	0.871651	-2.335814
H	1.778125	2.420139	-2.467282
H	-1.721338	-1.033596	1.597384
H	-1.757586	-1.760105	-0.018411
H	-3.476629	-1.106509	-1.642384
H	-3.310728	0.752126	2.207256
H	-5.712636	-0.135853	-2.015519
H	-5.545899	1.723502	1.837040
H	-6.757192	1.279816	-0.275411

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	1.821313
S1	C10	1.792714
O2	C10	1.222971
N3	C4	1.473170
N3	C9	1.459279
N3	C10	1.342936
C4	C6	1.526112
C4	C5	1.536595
C4	H19	1.090182
C5	C7	1.526259
C5	C8	1.524806
C5	H20	1.096358
C6	H23	1.091257
C6	H21	1.089970
C6	H22	1.089047
C7	H25	1.089635
C7	H26	1.092884
C7	H24	1.090983
C8	H27	1.091133
C8	H29	1.090203
C8	H28	1.092428
C9	C11	1.521203
C9	H31	1.088122
C9	H30	1.092733
C11	H32	1.088998
C11	H34	1.090540
C11	H33	1.089422
C12	C13	1.499935
C12	H35	1.088655
C12	H36	1.088748
C13	C14	1.391976
C13	C15	1.392657
C14	H37	1.083524
C14	C16	1.388096
C15	H38	1.083611
C15	C17	1.387321
C16	H39	1.082229
C16	C18	1.388578
C17	C18	1.388919
C17	H40	1.082193
C18	H41	1.082174

Solvation input


CPCM Dielectric	-0.02565372Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72725012	Eh
Nuclear Repulsion	1460.91905224	Eh
Electronic Energy	-2574.64630236	Eh
One Electron Energy	-4422.19756303	Eh
Two Electron Energy	1847.55126066	Eh
Potential Energy	-2223.37623498	Eh
Kinetic Energy	1109.64898485	Eh
Virial Ratio	2.00367528
Dispersion correction	-0.018921133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61901	-25.86529	0.75371
y	0.14207	1.16848	1.31054
z	-4.87989	4.35804	-0.52185
μ [Debye]			4.06524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72725012	Eh
Final Single Point Energy	-1113.74617126
CPCM Dielectric	-0.02565372	Eh
Nuclear Repulsion	1460.91905224	Eh
Dispersion correction	-0.018921133	Eh

Report data

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