esprocarb_CONF4_water

Title:	esprocarb_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367961
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_CONF4_water
S	-0.493644	1.782978	0.002640
O	0.463758	0.033142	1.725142
N	1.854792	0.547090	0.003145
C	2.849541	-0.458199	0.411364
C	2.802928	-1.690707	-0.512410
C	4.237041	0.162169	0.511647
C	3.698526	-2.799927	0.032921
C	1.383232	-2.217958	-0.695510
C	2.085747	1.272728	-1.241352
C	0.707591	0.641882	0.693732
C	2.572321	2.700381	-1.052772
C	-1.953901	1.424386	1.027465
C	-2.818369	0.347321	0.444812
C	-3.887796	0.687669	-0.379955
C	-2.570791	-1.000686	0.698932
C	-4.691929	-0.294161	-0.942664
C	-3.373733	-1.983309	0.137171
C	-4.435704	-1.634221	-0.687190
H	2.565129	-0.786577	1.410580
H	3.190424	-1.403071	-1.496787
H	4.929022	-0.538879	0.975549
H	4.647783	0.429072	-0.463561
H	4.222457	1.056194	1.134595
H	3.396801	-3.087039	1.043284
H	3.628040	-3.688976	-0.595044
H	4.749523	-2.514258	0.067040
H	0.721710	-1.490844	-1.168907
H	1.389977	-3.104094	-1.331943
H	0.937576	-2.505369	0.259523
H	2.823484	0.714612	-1.815731
H	1.179584	1.256569	-1.850592
H	3.532939	2.730080	-0.539955
H	2.698974	3.172809	-2.027137
H	1.867107	3.304537	-0.482308
H	-2.496220	2.369155	1.071366
H	-1.622996	1.192596	2.038354
H	-4.095088	1.732214	-0.581143
H	-1.749894	-1.287948	1.342473
H	-5.520681	-0.010920	-1.578582
H	-3.170486	-3.025524	0.347030
H	-5.061970	-2.401613	-1.123177

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	1.795181
S1	C12	1.819672
O2	C10	1.222222
N3	C9	1.458994
N3	C4	1.471997
N3	C10	1.342373
C4	C6	1.523177
C4	H19	1.089566
C4	C5	1.540976
C5	C8	1.525469
C5	H20	1.096305
C5	C7	1.526385
C6	H23	1.089751
C6	H22	1.091319
C6	H21	1.088812
C7	H26	1.089663
C7	H25	1.090741
C7	H24	1.092842
C8	H28	1.091022
C8	H27	1.091060
C8	H29	1.092384
C9	C11	1.520036
C9	H30	1.088880
C9	H31	1.092047
C11	H32	1.089335
C11	H33	1.090237
C11	H34	1.089844
C12	C13	1.498952
C12	H36	1.088633
C12	H35	1.090241
C13	C14	1.392750
C13	C15	1.393913
C14	H37	1.083753
C14	C16	1.388258
C15	C17	1.387746
C15	H38	1.081913
C16	C18	1.388049
C16	H39	1.082334
C17	H40	1.082387
C17	C18	1.388962
C18	H41	1.082213

Solvation input


CPCM Dielectric	-0.02379626Eh
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	-1113.72717269	Eh
Nuclear Repulsion	1504.46034406	Eh
Electronic Energy	-2618.18751675	Eh
One Electron Energy	-4509.55732271	Eh
Two Electron Energy	1891.36980596	Eh
Potential Energy	-2223.37961994	Eh
Kinetic Energy	1109.65244726	Eh
Virial Ratio	2.00367207
Dispersion correction	-0.020254909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40855	-20.50363	0.90492
y	-7.38603	7.63011	0.24408
z	-5.30524	3.96646	-1.33878
μ [Debye]			4.15394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72717269	Eh
Final Single Point Energy	-1113.7474276
CPCM Dielectric	-0.02379626	Eh
Nuclear Repulsion	1504.46034406	Eh
Dispersion correction	-0.020254909	Eh

Report data

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