esprocarb_CONF99_water

Title:	esprocarb_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367922
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_CONF99_water
S	-0.470142	1.808842	-0.045436
O	0.479926	0.191055	1.801251
N	1.854170	0.515920	0.018205
C	2.824977	-0.481626	0.504474
C	2.654488	-1.860202	-0.166103
C	4.256270	0.033214	0.443592
C	1.267350	-2.451911	0.063001
C	3.001108	-1.910085	-1.650923
C	2.136774	1.256513	-1.208062
C	0.723182	0.703864	0.719307
C	2.640283	2.672291	-0.978742
C	-1.939088	1.486979	0.981054
C	-2.745061	0.326715	0.479602
C	-3.760245	0.539512	-0.450712
C	-2.493691	-0.975107	0.909617
C	-4.505156	-0.521661	-0.945752
C	-3.236635	-2.037771	0.413745
C	-4.242961	-1.815889	-0.516966
H	2.603136	-0.629382	1.560422
H	3.373031	-2.501737	0.356452
H	4.375042	0.935292	1.043420
H	4.919331	-0.725636	0.860393
H	4.607819	0.248600	-0.564955
H	1.017296	-2.512843	1.122676
H	0.488166	-1.871563	-0.436533
H	1.218976	-3.464139	-0.341917
H	3.980376	-1.482428	-1.870079
H	3.022147	-2.947301	-1.989518
H	2.260452	-1.392327	-2.263000
H	2.881771	0.701709	-1.771124
H	1.248092	1.264074	-1.842968
H	2.806257	3.158300	-1.940517
H	1.929190	3.280556	-0.420182
H	3.585255	2.675752	-0.436418
H	-2.516489	2.409845	0.920591
H	-1.628149	1.365416	2.017016
H	-3.972282	1.547513	-0.787783
H	-1.717710	-1.163958	1.639098
H	-5.292591	-0.336420	-1.664785
H	-3.028989	-3.042685	0.758078
H	-4.821289	-2.645518	-0.902146

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	1.797173
S1	C12	1.820736
O2	C10	1.221781
N3	C9	1.460162
N3	C4	1.474456
N3	C10	1.343875
C4	C6	1.522290
C4	H19	1.089069
C4	C5	1.542469
C5	C7	1.525372
C5	C8	1.525557
C5	H20	1.095872
C6	H23	1.089562
C6	H21	1.089791
C6	H22	1.090517
C7	H25	1.092459
C7	H26	1.091286
C7	H24	1.090482
C8	H27	1.090819
C8	H28	1.091287
C8	H29	1.091459
C9	H31	1.092208
C9	C11	1.520045
C9	H30	1.086217
C11	H32	1.090304
C11	H34	1.089541
C11	H33	1.089784
C12	H36	1.088429
C12	H35	1.090289
C12	C13	1.499086
C13	C14	1.393329
C13	C15	1.393858
C14	H37	1.083809
C14	C16	1.387820
C15	C17	1.388204
C15	H38	1.081644
C16	H39	1.082302
C16	C18	1.388391
C17	H40	1.082374
C17	C18	1.388577
C18	H41	1.082179

Solvation input


CPCM Dielectric	-0.02346269Eh
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	-1113.72467706	Eh
Nuclear Repulsion	1517.58739734	Eh
Electronic Energy	-2631.31207440	Eh
One Electron Energy	-4535.89951330	Eh
Two Electron Energy	1904.58743890	Eh
Potential Energy	-2223.37362877	Eh
Kinetic Energy	1109.64895171	Eh
Virial Ratio	2.00367299
Dispersion correction	-0.020937566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12950	-19.17716	0.95235
y	-6.78453	6.88937	0.10484
z	-6.80116	5.52472	-1.27644
μ [Debye]			4.05674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72467706	Eh
Final Single Point Energy	-1113.74561462
CPCM Dielectric	-0.02346269	Eh
Nuclear Repulsion	1517.58739734	Eh
Dispersion correction	-0.020937566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License