esprocarb_CONF22_water

Title:	esprocarb_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367973
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_CONF22_water
S	-0.465906	2.138157	0.037565
O	0.273308	0.319095	1.783139
N	1.707789	0.597417	0.041466
C	2.536950	-0.549936	0.444536
C	2.263815	-1.769807	-0.459084
C	4.008405	-0.160506	0.497947
C	2.969940	-3.007890	0.086310
C	0.772343	-2.056548	-0.611738
C	2.016407	1.244510	-1.229644
C	0.592559	0.866404	0.738875
C	2.682347	2.602821	-1.091123
C	-2.038269	1.708467	0.847467
C	-2.600519	0.411182	0.347642
C	-2.634873	-0.716436	1.161928
C	-3.081258	0.310602	-0.957358
C	-3.123261	-1.924481	0.678882
C	-3.575699	-0.891299	-1.438865
C	-3.592270	-2.016843	-0.622947
H	2.231125	-0.814938	1.456325
H	2.674783	-1.561643	-1.453844
H	4.156616	0.721144	1.121123
H	4.596417	-0.965318	0.936871
H	4.423404	0.044526	-0.490385
H	2.634526	-3.234147	1.101333
H	2.747594	-3.877066	-0.534149
H	4.053947	-2.899690	0.109372
H	0.227822	-1.233573	-1.077333
H	0.622536	-2.933619	-1.243427
H	0.306158	-2.268446	0.352966
H	2.673301	0.579141	-1.787554
H	1.108427	1.326918	-1.829732
H	2.060209	3.316487	-0.550509
H	3.636928	2.528163	-0.570791
H	2.872873	3.017288	-2.081522
H	-2.693056	2.543836	0.591862
H	-1.913352	1.714893	1.928864
H	-2.280695	-0.653228	2.182522
H	-3.065026	1.180068	-1.603984
H	-3.137928	-2.792831	1.324738
H	-3.947703	-0.951518	-2.453389
H	-3.972772	-2.956992	-1.000354

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	C12	1.820137
S1	C10	1.797092
O2	C10	1.221456
N3	C9	1.459347
N3	C4	1.471867
N3	C10	1.342561
C4	C6	1.523052
C4	H19	1.089712
C4	C5	1.542471
C5	C8	1.526438
C5	H20	1.096255
C5	C7	1.526079
C6	H23	1.091358
C6	H22	1.089098
C6	H21	1.089781
C7	H25	1.090813
C7	H26	1.089638
C7	H24	1.092688
C8	H29	1.092192
C8	H27	1.091132
C8	H28	1.091204
C9	C11	1.519103
C9	H30	1.088802
C9	H31	1.091478
C11	H33	1.089745
C11	H32	1.090247
C11	H34	1.090400
C12	H35	1.091751
C12	H36	1.088607
C12	C13	1.499633
C13	C15	1.394364
C13	C14	1.391317
C14	H37	1.082150
C14	C16	1.389687
C15	H38	1.083679
C15	C17	1.385961
C16	C18	1.386816
C16	H39	1.082302
C17	C18	1.390268
C17	H40	1.082253
C18	H41	1.082173

Solvation input


CPCM Dielectric	-0.02504927Eh
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	-1113.72655410	Eh
Nuclear Repulsion	1538.60822121	Eh
Electronic Energy	-2652.33477531	Eh
One Electron Energy	-4578.11570765	Eh
Two Electron Energy	1925.78093234	Eh
Potential Energy	-2223.37809043	Eh
Kinetic Energy	1109.65153633	Eh
Virial Ratio	2.00367234
Dispersion correction	-0.021793624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81685	-17.95646	0.86039
y	-9.62069	9.58066	-0.04003
z	-5.63944	4.15803	-1.48141
μ [Debye]			4.35565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7265541	Eh
Final Single Point Energy	-1113.74834772
CPCM Dielectric	-0.02504927	Eh
Nuclear Repulsion	1538.60822121	Eh
Dispersion correction	-0.021793624	Eh

Report data

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