esprocarb_CONF82_water

Title:	esprocarb_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367935
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_CONF82_water
S	-0.455416	1.883766	0.245240
O	0.561872	0.327161	-1.631258
N	1.919768	0.705258	0.145827
C	2.989686	-0.196970	-0.324034
C	2.538658	-1.643108	-0.602808
C	3.757207	0.437733	-1.478275
C	3.764562	-2.537881	-0.776666
C	1.657705	-2.201128	0.509063
C	2.185258	1.431439	1.383408
C	0.784001	0.842276	-0.546445
C	1.810769	0.662418	2.636029
C	-1.897141	1.587918	-0.823817
C	-2.749366	0.453860	-0.338937
C	-2.421083	-0.871993	-0.619511
C	-3.886195	0.715596	0.420955
C	-3.211643	-1.909083	-0.146643
C	-4.679336	-0.321682	0.894166
C	-4.343255	-1.638240	0.612725
H	3.670279	-0.259028	0.529665
H	1.978163	-1.673840	-1.538959
H	3.171308	0.456734	-2.397009
H	4.040178	1.461988	-1.232735
H	4.677823	-0.107758	-1.680813
H	4.418657	-2.494529	0.097746
H	3.457266	-3.576888	-0.904804
H	4.358305	-2.271834	-1.651165
H	0.733412	-1.638957	0.648109
H	1.374671	-3.230380	0.283090
H	2.187510	-2.210996	1.464411
H	3.249560	1.670400	1.393100
H	1.682666	2.399211	1.362387
H	0.751552	0.406085	2.644165
H	2.386886	-0.258528	2.724338
H	2.017770	1.269665	3.517392
H	-1.549249	1.440588	-1.844994
H	-2.455841	2.523618	-0.802659
H	-1.545848	-1.097849	-1.214095
H	-4.155123	1.741730	0.642663
H	-2.943958	-2.932796	-0.374556
H	-5.560753	-0.099344	1.481642
H	-4.959584	-2.448656	0.979392

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	1.802116
S1	C12	1.819060
O2	C10	1.221271
N3	C9	1.459257
N3	C4	1.476316
N3	C10	1.337154
C4	H19	1.093554
C4	C5	1.540278
C4	C6	1.524536
C5	C8	1.524376
C5	H20	1.091548
C5	C7	1.527641
C6	H23	1.089089
C6	H22	1.090624
C6	H21	1.089821
C7	H25	1.091048
C7	H26	1.089982
C7	H24	1.092848
C8	H29	1.092465
C8	H28	1.091115
C8	H27	1.090728
C9	H31	1.090699
C9	H30	1.090841
C9	C11	1.516804
C11	H34	1.090137
C11	H33	1.089886
C11	H32	1.089823
C12	C13	1.499161
C12	H35	1.088824
C12	H36	1.090013
C13	C15	1.392236
C13	C14	1.394409
C14	H37	1.081932
C14	C16	1.387136
C15	H38	1.083710
C15	C17	1.388865
C16	C18	1.389439
C16	H39	1.082399
C17	C18	1.387618
C17	H40	1.082339
C18	H41	1.082165

Solvation input


CPCM Dielectric	-0.02356467Eh
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	-1113.72519702	Eh
Nuclear Repulsion	1513.88727314	Eh
Electronic Energy	-2627.61247016	Eh
One Electron Energy	-4528.50044731	Eh
Two Electron Energy	1900.88797714	Eh
Potential Energy	-2223.37726004	Eh
Kinetic Energy	1109.65206301	Eh
Virial Ratio	2.00367064
Dispersion correction	-0.020808286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88368	-18.94530	0.93838
y	-10.47725	10.65571	0.17846
z	4.03866	-2.77260	1.26606
μ [Debye]			4.03122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72519702	Eh
Final Single Point Energy	-1113.74600531
CPCM Dielectric	-0.02356467	Eh
Nuclear Repulsion	1513.88727314	Eh
Dispersion correction	-0.020808286	Eh

Report data

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