Mecarbam_CONF886_octanol

Title:	Mecarbam_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382353
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF886_octanol
S	0.152816	-1.066089	1.192016
S	-2.881129	0.285085	2.045315
P	-1.710288	-0.304465	0.639007
O	-1.258219	0.814934	-0.419668
O	-2.319257	-1.525786	-0.187188
O	3.176686	0.276259	-1.365481
O	0.656747	2.647386	1.478400
O	3.022718	-0.497348	0.727008
N	1.917643	1.410757	0.073223
C	0.801525	0.380429	2.082950
C	1.133102	1.568682	1.205618
C	-2.092063	1.941912	-0.760010
C	-1.718388	-2.063308	-1.389380
C	1.900801	2.471747	-0.933400
C	2.734071	0.307054	-0.123969
C	-3.284714	1.544470	-1.594752
C	-1.319693	-3.499740	-1.169437
C	3.979757	-0.844643	-1.774518
C	3.122485	-2.027230	-2.156915
H	1.668834	0.031952	2.640760
H	0.058201	0.711972	2.807437
H	-1.435959	2.613352	-1.312005
H	-2.402037	2.450170	0.154883
H	-0.861117	-1.464442	-1.703274
H	-2.476016	-1.984244	-2.169144
H	2.892134	2.902185	-1.063817
H	1.234313	3.260504	-0.606357
H	1.543905	2.092712	-1.888183
H	-2.984174	1.015182	-2.499532
H	-3.820295	2.444804	-1.898898
H	-3.985233	0.920227	-1.038856
H	-0.936693	-3.909566	-2.104701
H	-2.169061	-4.109227	-0.860543
H	-0.532899	-3.595260	-0.420068
H	4.699097	-1.099759	-0.995943
H	4.535102	-0.476627	-2.635378
H	2.568264	-2.429829	-1.309218
H	2.414646	-1.764981	-2.943721
H	3.764592	-2.821538	-2.539068

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	1.818516
S1	P3	2.087354
S2	P3	1.922535
P3	O5	1.595326
P3	O4	1.605682
O4	C12	1.442639
O5	C13	1.447494
O6	C15	1.318411
O6	C18	1.438282
O7	C11	1.210341
O8	C15	1.206044
N9	C15	1.386939
N9	C11	1.386637
N9	C14	1.462625
C10	C11	1.513803
C10	H20	1.088491
C10	H21	1.089648
C12	H23	1.091531
C12	H22	1.089037
C12	C16	1.509030
C13	C17	1.506874
C13	H25	1.090084
C13	H24	1.091826
C14	H26	1.088589
C14	H27	1.083190
C14	H28	1.087498
C16	H31	1.090608
C16	H29	1.090457
C16	H30	1.090850
C17	H34	1.090744
C17	H33	1.090099
C17	H32	1.090580
C18	H35	1.090281
C18	H36	1.088542
C18	C19	1.509853
C19	H39	1.090535
C19	H38	1.090355
C19	H37	1.089879

Solvation input


CPCM Dielectric	-0.03041045Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99369931	Eh
Nuclear Repulsion	2186.79639810	Eh
Electronic Energy	-4148.79009741	Eh
One Electron Energy	-7051.22146731	Eh
Two Electron Energy	2902.43136989	Eh
Potential Energy	-3918.34759396	Eh
Kinetic Energy	1956.35389465	Eh
Virial Ratio	2.00288281
Dispersion correction	-0.022077696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89231	-3.19631	1.69599
y	-4.82487	4.38111	-0.44376
z	-23.09292	19.50902	-3.58390
μ [Debye]			10.14099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99369931	Eh
Final Single Point Energy	-1962.01577701
CPCM Dielectric	-0.03041045	Eh
Nuclear Repulsion	2186.7963981	Eh
Dispersion correction	-0.022077696	Eh

Report data

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