esprocarb_CONF10_water

Title:	esprocarb_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367995
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_CONF10_water
S	-0.494863	1.735673	-0.034177
O	0.472312	0.009354	1.708521
N	1.872063	0.538806	-0.001832
C	2.883191	-0.442075	0.425101
C	2.873180	-1.682992	-0.487982
C	4.255923	0.209232	0.533546
C	3.787181	-2.767405	0.076098
C	1.467722	-2.243472	-0.681058
C	2.101824	1.260829	-1.248747
C	0.716630	0.617609	0.676857
C	2.561894	2.698050	-1.065271
C	-1.947185	1.400849	1.009039
C	-2.844772	0.347503	0.432948
C	-3.961103	0.718429	-0.312065
C	-2.582905	-1.009344	0.617379
C	-4.799481	-0.241866	-0.862715
C	-3.419995	-1.969943	0.068559
C	-4.530638	-1.590258	-0.674887
H	2.595629	-0.767604	1.424399
H	3.264423	-1.395072	-1.470814
H	4.958352	-0.471679	1.011477
H	4.670836	0.475804	-0.439957
H	4.215098	1.108641	1.147494
H	3.745769	-3.661842	-0.546832
H	4.830781	-2.457307	0.122003
H	3.478893	-3.054942	1.084344
H	0.794910	-1.534922	-1.166500
H	1.501043	-3.133777	-1.310807
H	1.019216	-2.533991	0.271653
H	2.854071	0.711789	-1.813045
H	1.201732	1.224494	-1.866131
H	3.519532	2.747599	-0.548530
H	2.684247	3.167714	-2.041500
H	1.843435	3.292042	-0.500828
H	-2.469212	2.355750	1.073540
H	-1.603535	1.150745	2.011442
H	-4.178735	1.769702	-0.459974
H	-1.723248	-1.320341	1.196533
H	-5.664303	0.065365	-1.436469
H	-3.205373	-3.019347	0.224172
H	-5.183275	-2.340834	-1.101295

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	1.795370
S1	C12	1.819243
O2	C10	1.222291
N3	C9	1.459077
N3	C4	1.471998
N3	C10	1.342332
C4	C6	1.523271
C4	H19	1.089613
C4	C5	1.540680
C5	C8	1.525362
C5	H20	1.096325
C5	C7	1.526282
C6	H23	1.089741
C6	H22	1.091294
C6	H21	1.088790
C7	H25	1.089665
C7	H24	1.090768
C7	H26	1.092831
C8	H28	1.091026
C8	H27	1.091042
C8	H29	1.092345
C9	C11	1.520175
C9	H30	1.088923
C9	H31	1.092085
C11	H32	1.089287
C11	H33	1.090219
C11	H34	1.089773
C12	C13	1.499027
C12	H36	1.088788
C12	H35	1.090187
C13	C14	1.392417
C13	C15	1.394139
C14	H37	1.083705
C14	C16	1.388618
C15	H38	1.082196
C15	C17	1.387326
C16	H39	1.082359
C16	C18	1.387702
C17	H40	1.082371
C17	C18	1.389389
C18	H41	1.082184

Solvation input


CPCM Dielectric	-0.02377189Eh
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	-1113.72718010	Eh
Nuclear Repulsion	1501.04960502	Eh
Electronic Energy	-2614.77678512	Eh
One Electron Energy	-4502.70336092	Eh
Two Electron Energy	1887.92657581	Eh
Potential Energy	-2223.37947551	Eh
Kinetic Energy	1109.65229541	Eh
Virial Ratio	2.00367222
Dispersion correction	-0.020134027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75486	-20.82877	0.92609
y	-7.13857	7.41078	0.27222
z	-5.04394	3.73055	-1.31340
μ [Debye]			4.14301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7271801	Eh
Final Single Point Energy	-1113.74731413
CPCM Dielectric	-0.02377189	Eh
Nuclear Repulsion	1501.04960502	Eh
Dispersion correction	-0.020134027	Eh

Report data

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