vernolate_CONF48_water

Title:	vernolate_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365535
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF48_water
S	-0.887310	-1.286056	0.546814
O	-0.927293	1.327923	0.874145
N	1.143461	0.399649	0.780493
C	1.982779	-0.758237	0.501237
C	1.813792	1.680454	0.984548
C	2.141898	-1.106368	-0.975186
C	2.387289	2.307175	-0.279542
C	-0.199174	0.354926	0.744911
C	2.975166	-2.366531	-1.144598
C	1.354520	2.579927	-1.360710
C	-2.661137	-0.918294	0.547143
C	-3.190983	-0.414381	-0.785056
C	-4.688099	-0.151401	-0.714564
H	1.606648	-1.625712	1.051296
H	2.962672	-0.547037	0.931789
H	2.617530	1.514626	1.704176
H	1.112924	2.368277	1.452931
H	1.161362	-1.249156	-1.433326
H	2.616975	-0.275912	-1.500295
H	2.863473	3.243720	0.021261
H	3.188639	1.679191	-0.676454
H	3.970241	-2.246983	-0.712369
H	2.503700	-3.221883	-0.657652
H	3.102076	-2.615603	-2.197949
H	0.563644	3.239299	-1.000598
H	1.816502	3.061060	-2.223212
H	0.885630	1.660832	-1.716212
H	-2.883710	-0.228758	1.361186
H	-3.127727	-1.871631	0.802699
H	-2.668076	0.499153	-1.072047
H	-2.979504	-1.154162	-1.559923
H	-4.922902	0.604395	0.036489
H	-5.068381	0.205430	-1.671848
H	-5.239696	-1.057027	-0.456713

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	C11	1.811549
S1	C8	1.790418
O2	C8	1.222122
N3	C8	1.343851
N3	C5	1.459946
N3	C4	1.457099
C4	H15	1.090949
C4	H14	1.093870
C4	C6	1.525234
C5	C7	1.523024
C5	H16	1.091494
C5	H17	1.087979
C6	H18	1.091665
C6	H19	1.091373
C6	C9	1.520213
C7	H20	1.092863
C7	H21	1.092733
C7	C10	1.519845
C9	H23	1.091340
C9	H24	1.089813
C9	H22	1.091461
C10	H26	1.090333
C10	H25	1.090842
C10	H27	1.091318
C11	H28	1.089800
C11	H29	1.091726
C11	C12	1.519677
C12	H31	1.091979
C12	C13	1.521671
C12	H30	1.091027
C13	H33	1.090108
C13	H34	1.091286
C13	H32	1.091073

Solvation input


CPCM Dielectric	-0.02029263Eh
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	-921.98494161	Eh
Nuclear Repulsion	985.21132876	Eh
Electronic Energy	-1907.19627036	Eh
One Electron Energy	-3216.50650199	Eh
Two Electron Energy	1309.31023163	Eh
Potential Energy	-1840.75014881	Eh
Kinetic Energy	918.76520721	Eh
Virial Ratio	2.00350441
Dispersion correction	-0.014435800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86130	-2.59599	1.26530
y	1.71422	-2.42789	-0.71367
z	-9.22207	8.90516	-0.31691
μ [Debye]			3.77930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98494161	Eh
Final Single Point Energy	-921.99937741
CPCM Dielectric	-0.02029263	Eh
Nuclear Repulsion	985.21132876	Eh
Dispersion correction	-0.014435800	Eh

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