esprocarb_CONF79_water

Title:	esprocarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367937
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_CONF79_water
S	-0.439634	1.956285	-0.406654
O	0.639507	-0.084060	-1.690149
N	1.884240	0.741476	0.017416
C	2.928339	-0.297465	-0.075306
C	2.406392	-1.743265	0.026307
C	3.823547	-0.052132	-1.284333
C	3.580183	-2.699377	0.230956
C	1.404822	-1.920652	1.162587
C	2.100068	1.786602	1.011950
C	0.808087	0.707413	-0.775598
C	1.597962	1.428351	2.397143
C	-1.853337	1.322615	-1.363500
C	-2.659109	0.321400	-0.591504
C	-3.715050	0.749538	0.210109
C	-2.362809	-1.039990	-0.637142
C	-4.456356	-0.158118	0.953539
C	-3.100093	-1.948353	0.109399
C	-4.148075	-1.511306	0.908766
H	3.533951	-0.138813	0.821426
H	1.921477	-2.019904	-0.911627
H	3.310679	-0.266754	-2.221963
H	4.157491	0.985909	-1.308473
H	4.716872	-0.673637	-1.241954
H	3.216316	-3.718853	0.367191
H	4.262154	-2.715330	-0.619010
H	4.159072	-2.436146	1.119814
H	1.082614	-2.961575	1.219340
H	1.851309	-1.664372	2.126076
H	0.505023	-1.315697	1.042944
H	3.172585	1.984708	1.039450
H	1.653997	2.721746	0.670761
H	0.528260	1.220060	2.391178
H	2.115229	0.555059	2.794412
H	1.776070	2.259385	3.079896
H	-1.493277	0.928350	-2.311972
H	-2.449521	2.208309	-1.585083
H	-3.961417	1.804212	0.249967
H	-1.553474	-1.395583	-1.260469
H	-5.277142	0.191704	1.566338
H	-2.855526	-3.001778	0.063053
H	-4.723839	-2.220979	1.488501

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	1.803499
S1	C12	1.820892
O2	C10	1.221168
N3	C9	1.458756
N3	C4	1.475852
N3	C10	1.337212
C4	H19	1.093647
C4	C5	1.540484
C4	C6	1.524248
C5	C8	1.525038
C5	C7	1.527683
C5	H20	1.091509
C6	H22	1.090702
C6	H21	1.090067
C6	H23	1.089079
C7	H26	1.092919
C7	H24	1.091004
C7	H25	1.089854
C8	H28	1.092402
C8	H29	1.090836
C8	H27	1.091128
C9	C11	1.516316
C9	H30	1.091006
C9	H31	1.090818
C11	H33	1.089966
C11	H34	1.090180
C11	H32	1.089809
C12	C13	1.499226
C12	H35	1.088433
C12	H36	1.090407
C13	C14	1.393161
C13	C15	1.394008
C14	H37	1.083800
C14	C16	1.387826
C15	H38	1.081668
C15	C17	1.387816
C16	H39	1.082399
C16	C18	1.388582
C17	C18	1.388619
C17	H40	1.082435
C18	H41	1.082235

Solvation input


CPCM Dielectric	-0.02363879Eh
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	-1113.72485534	Eh
Nuclear Repulsion	1522.88751259	Eh
Electronic Energy	-2636.61236793	Eh
One Electron Energy	-4546.56293731	Eh
Two Electron Energy	1909.95056938	Eh
Potential Energy	-2223.37209172	Eh
Kinetic Energy	1109.64723638	Eh
Virial Ratio	2.00367470
Dispersion correction	-0.021178643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.58452	-17.76131	0.82321
y	-9.23156	9.69583	0.46428
z	8.34180	-7.04896	1.29285
μ [Debye]			4.07060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72485534	Eh
Final Single Point Energy	-1113.74603398
CPCM Dielectric	-0.02363879	Eh
Nuclear Repulsion	1522.88751259	Eh
Dispersion correction	-0.021178643	Eh

Report data

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