esprocarb_CONF15_water

Title:	esprocarb_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367980
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_CONF15_water
S	-0.482762	2.006454	0.107482
O	0.402835	0.198418	1.797425
N	1.760731	0.577952	0.015618
C	2.682919	-0.502423	0.401188
C	2.473805	-1.748256	-0.482271
C	4.123820	-0.009790	0.411673
C	3.294873	-2.920497	0.048695
C	1.004468	-2.149732	-0.575583
C	1.994584	1.254935	-1.255407
C	0.654399	0.774356	0.749467
C	2.588086	2.647591	-1.121490
C	-1.990001	1.557211	1.024078
C	-2.679811	0.367215	0.428163
C	-2.564006	-0.898523	0.997021
C	-3.442824	0.514829	-0.729525
C	-3.188843	-1.994331	0.414374
C	-4.069911	-0.576620	-1.310017
C	-3.940138	-1.838372	-0.741640
H	2.425739	-0.778684	1.423298
H	2.830154	-1.519693	-1.493617
H	4.774355	-0.763894	0.851645
H	4.502455	0.203314	-0.589355
H	4.225272	0.891594	1.015513
H	3.028708	-3.147022	1.084174
H	3.105360	-3.817873	-0.541775
H	4.367890	-2.734149	0.013403
H	0.591117	-2.384673	0.407750
H	0.382516	-1.374291	-1.025599
H	0.897898	-3.042186	-1.194044
H	2.669628	0.632067	-1.840199
H	1.066099	1.291489	-1.828330
H	3.562319	2.621612	-0.634354
H	2.721137	3.083002	-2.112145
H	1.945537	3.318814	-0.551412
H	-2.617127	2.446786	0.952482
H	-1.745466	1.415601	2.074981
H	-1.991233	-1.032392	1.905111
H	-3.548222	1.495193	-1.179636
H	-3.087005	-2.971765	0.868061
H	-4.663542	-0.442644	-2.205029
H	-4.427441	-2.692153	-1.194148

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	1.795368
S1	C12	1.820367
O2	C10	1.221968
N3	C9	1.458937
N3	C4	1.471837
N3	C10	1.342043
C4	C6	1.522824
C4	H19	1.089574
C4	C5	1.541534
C5	C8	1.526054
C5	H20	1.096379
C5	C7	1.526508
C6	H22	1.091254
C6	H21	1.088781
C6	H23	1.089683
C7	H25	1.090804
C7	H26	1.089650
C7	H24	1.092874
C8	H27	1.092245
C8	H28	1.091168
C8	H29	1.091020
C9	C11	1.519760
C9	H30	1.088867
C9	H31	1.091632
C11	H32	1.089544
C11	H34	1.090137
C11	H33	1.090267
C12	H36	1.088232
C12	H35	1.090760
C12	C13	1.499014
C13	C15	1.394353
C13	C14	1.392517
C14	H37	1.081951
C14	C16	1.389494
C15	H38	1.083892
C15	C17	1.386171
C16	H39	1.082396
C16	C18	1.387493
C17	H40	1.082309
C17	C18	1.389932
C18	H41	1.082206

Solvation input


CPCM Dielectric	-0.02438298Eh
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	-1113.72697143	Eh
Nuclear Repulsion	1523.64205445	Eh
Electronic Energy	-2637.36902588	Eh
One Electron Energy	-4548.06763850	Eh
Two Electron Energy	1910.69861261	Eh
Potential Energy	-2223.38065774	Eh
Kinetic Energy	1109.65368631	Eh
Virial Ratio	2.00367077
Dispersion correction	-0.021030769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.74016	-18.91302	0.82713
y	-8.76996	8.83457	0.06461
z	-5.87210	4.40572	-1.46639
μ [Debye]			4.28247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72697143	Eh
Final Single Point Energy	-1113.7480022
CPCM Dielectric	-0.02438298	Eh
Nuclear Repulsion	1523.64205445	Eh
Dispersion correction	-0.021030769	Eh

Report data

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