esprocarb_CONF110_water

Title:	esprocarb_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367991
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_CONF110_water
S	-0.455236	1.983461	0.097200
O	0.388455	0.157756	1.785835
N	1.764926	0.510947	0.008792
C	2.681116	-0.565568	0.424126
C	2.415316	-1.896178	-0.309041
C	4.139494	-0.134211	0.354936
C	1.009979	-2.433569	-0.053815
C	2.697810	-1.879695	-1.808467
C	2.073915	1.300167	-1.179451
C	0.661249	0.731823	0.743055
C	2.671498	2.666572	-0.884084
C	-1.960296	1.576997	1.033945
C	-2.638233	0.343016	0.519339
C	-3.289879	0.369394	-0.713467
C	-2.624468	-0.844619	1.244566
C	-3.908878	-0.765767	-1.212135
C	-3.242005	-1.985140	0.744525
C	-3.882423	-1.950766	-0.485313
H	2.472140	-0.751647	1.476729
H	3.120879	-2.599522	0.147580
H	4.321049	0.737640	0.982854
H	4.762970	-0.944311	0.734015
H	4.486970	0.096064	-0.651711
H	0.242174	-1.796402	-0.499082
H	0.899555	-3.423650	-0.499001
H	0.793782	-2.529177	1.010618
H	3.688372	-1.490412	-2.047619
H	2.649237	-2.895428	-2.204531
H	1.960373	-1.289946	-2.355956
H	2.770304	0.731233	-1.788805
H	1.175132	1.401322	-1.791462
H	2.850175	3.194827	-1.820863
H	2.010727	3.286322	-0.278009
H	3.623814	2.581410	-0.362051
H	-2.593950	2.454406	0.895315
H	-1.727109	1.511944	2.094868
H	-3.312707	1.288772	-1.287159
H	-2.136479	-0.879869	2.209950
H	-4.413328	-0.726439	-2.168960
H	-3.221531	-2.901585	1.320234
H	-4.362572	-2.839065	-0.874726

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	1.797294
S1	C12	1.818766
O2	C10	1.221212
N3	C9	1.459542
N3	C4	1.473360
N3	C10	1.343887
C4	C6	1.522407
C4	H19	1.089160
C4	C5	1.542306
C5	C7	1.526074
C5	H20	1.095908
C5	C8	1.525894
C6	H23	1.089543
C6	H22	1.090268
C6	H21	1.089664
C7	H24	1.092597
C7	H25	1.091167
C7	H26	1.090367
C8	H28	1.091302
C8	H27	1.090847
C8	H29	1.091495
C9	C11	1.520332
C9	H30	1.086258
C9	H31	1.092063
C11	H34	1.089347
C11	H33	1.089970
C11	H32	1.090199
C12	H36	1.088194
C12	H35	1.091138
C12	C13	1.499042
C13	C14	1.394686
C13	C15	1.391625
C14	H37	1.083928
C14	C16	1.385792
C15	C17	1.390029
C15	H38	1.082286
C16	H39	1.082373
C16	C18	1.390393
C17	H40	1.082465
C17	C18	1.387018
C18	H41	1.082248

Solvation input


CPCM Dielectric	-0.02459389Eh
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	-1113.72475764	Eh
Nuclear Repulsion	1531.95465074	Eh
Electronic Energy	-2645.67940838	Eh
One Electron Energy	-4564.83263489	Eh
Two Electron Energy	1919.15322651	Eh
Potential Energy	-2223.37767066	Eh
Kinetic Energy	1109.65291302	Eh
Virial Ratio	2.00366948
Dispersion correction	-0.021338812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99659	-18.06869	0.92789
y	-7.33460	7.44615	0.11155
z	-7.66071	6.33411	-1.32660
μ [Debye]			4.12469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72475764	Eh
Final Single Point Energy	-1113.74609645
CPCM Dielectric	-0.02459389	Eh
Nuclear Repulsion	1531.95465074	Eh
Dispersion correction	-0.021338812	Eh

Report data

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