esprocarb_CONF20_water

Title:	esprocarb_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367975
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_CONF20_water
S	-0.473340	2.103843	0.096091
O	0.322331	0.255093	1.783847
N	1.714382	0.584561	0.017422
C	2.585762	-0.534374	0.408348
C	2.323366	-1.771107	-0.473434
C	4.047053	-0.105623	0.420609
C	3.106384	-2.973524	0.047529
C	0.838538	-2.118470	-0.554377
C	1.988368	1.255102	-1.248413
C	0.609721	0.823814	0.741461
C	2.627342	2.626383	-1.101283
C	-2.018753	1.651923	0.943774
C	-2.621231	0.395954	0.389501
C	-2.632049	-0.783060	1.128238
C	-3.167982	0.389705	-0.893410
C	-3.167465	-1.948227	0.592070
C	-3.706674	-0.769709	-1.427817
C	-3.703621	-1.946449	-0.687052
H	2.314863	-0.796547	1.430670
H	2.678784	-1.553856	-1.487714
H	4.184043	0.796090	1.016437
H	4.663463	-0.881906	0.869102
H	4.437718	0.083455	-0.580009
H	2.846070	-3.190681	1.086378
H	2.875429	-3.862805	-0.540302
H	4.185206	-2.828189	-0.002554
H	0.242559	-1.320131	-0.998945
H	0.694406	-3.004263	-1.173854
H	0.425393	-2.340409	0.431552
H	2.647897	0.610764	-1.827247
H	1.069401	1.327030	-1.833107
H	2.786504	3.062867	-2.087223
H	1.999949	3.315342	-0.535304
H	3.593639	2.566020	-0.601799
H	-2.669325	2.509033	0.769551
H	-1.845480	1.589848	2.015619
H	-2.223134	-0.793411	2.130307
H	-3.171777	1.302047	-1.478396
H	-3.162671	-2.858387	1.177129
H	-4.133180	-0.755390	-2.422413
H	-4.121406	-2.853231	-1.104638

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	1.796663
S1	C12	1.819643
O2	C10	1.221722
N3	C9	1.458435
N3	C4	1.471102
N3	C10	1.342293
C4	C6	1.522941
C4	H19	1.089616
C4	C5	1.541395
C5	C8	1.527065
C5	H20	1.096487
C5	C7	1.526541
C6	H23	1.090691
C6	H22	1.087990
C6	H21	1.089433
C7	H25	1.090737
C7	H26	1.089719
C7	H24	1.092762
C8	H29	1.091788
C8	H27	1.090952
C8	H28	1.090484
C9	C11	1.519982
C9	H30	1.088668
C9	H31	1.091577
C11	H34	1.089430
C11	H33	1.090238
C11	H32	1.089921
C12	H36	1.087533
C12	H35	1.090062
C12	C13	1.499219
C13	C15	1.394574
C13	C14	1.391375
C14	H37	1.082340
C14	C16	1.389878
C15	H38	1.083785
C15	C17	1.385648
C16	H39	1.081993
C16	C18	1.386946
C17	H40	1.082282
C17	C18	1.390489
C18	H41	1.082209

Solvation input


CPCM Dielectric	-0.02494364Eh
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	-1113.72683642	Eh
Nuclear Repulsion	1533.84343826	Eh
Electronic Energy	-2647.57027468	Eh
One Electron Energy	-4568.56423224	Eh
Two Electron Energy	1920.99395756	Eh
Potential Energy	-2223.38922467	Eh
Kinetic Energy	1109.66238825	Eh
Virial Ratio	2.00366278
Dispersion correction	-0.021501677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11049	-18.26914	0.84134
y	-9.32056	9.33887	0.01831
z	-5.81327	4.33110	-1.48217
μ [Debye]			4.33226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72683642	Eh
Final Single Point Energy	-1113.7483381
CPCM Dielectric	-0.02494364	Eh
Nuclear Repulsion	1533.84343826	Eh
Dispersion correction	-0.021501677	Eh

Report data

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