Mecarbam_CONF205_octanol

Title:	Mecarbam_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382432
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_CONF205_octanol
S	-1.162474	1.197333	-1.625062
S	-0.739086	-0.025341	1.514304
P	-1.929014	0.131644	0.003202
O	-3.319512	0.884521	0.241254
O	-2.470325	-1.221432	-0.639360
O	4.260051	-0.247360	0.253967
O	0.403144	-1.263862	-1.774787
O	3.240143	1.409187	-0.841089
N	2.310135	-0.690632	-0.722277
C	0.616360	1.057734	-1.310544
C	1.091825	-0.384084	-1.314937
C	-3.362397	2.196914	0.837555
C	-2.395502	-2.500902	0.017082
C	2.589215	-2.092118	-0.407614
C	3.277314	0.265255	-0.457984
C	-3.984904	2.125150	2.207954
C	-3.500173	-2.682324	1.027470
C	5.349571	0.622719	0.609713
C	6.296441	-0.171340	1.470198
H	0.849468	1.565771	-0.378785
H	1.087706	1.618460	-2.119584
H	-3.955557	2.818233	0.166402
H	-2.361986	2.633538	0.889102
H	-1.414770	-2.620379	0.481142
H	-2.474949	-3.231176	-0.786964
H	2.779412	-2.212572	0.656360
H	3.442316	-2.461636	-0.973452
H	1.725417	-2.692582	-0.664983
H	-4.985058	1.692218	2.170741
H	-4.073643	3.132723	2.616184
H	-3.374706	1.537006	2.893484
H	-3.410327	-1.980125	1.857149
H	-3.443349	-3.690355	1.440754
H	-4.484240	-2.562411	0.573613
H	4.963823	1.488436	1.150973
H	5.843351	0.977286	-0.296909
H	5.814866	-0.517699	2.385101
H	6.700076	-1.033429	0.938789
H	7.133423	0.465936	1.755691

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	P3	2.091535
S1	C10	1.811811
S2	P3	1.929767
P3	O4	1.599055
P3	O5	1.592708
O4	C12	1.442147
O5	C13	1.439985
O6	C18	1.438974
O6	C15	1.317354
O7	C11	1.208202
O8	C15	1.206951
N9	C14	1.463237
N9	C11	1.389063
N9	C15	1.385282
C10	H20	1.086561
C10	H21	1.091387
C10	C11	1.518198
C12	H23	1.092758
C12	H22	1.090102
C12	C16	1.506870
C13	H24	1.091541
C13	H25	1.089083
C13	C17	1.508011
C14	H26	1.087531
C14	H27	1.088346
C14	H28	1.083025
C16	H31	1.090049
C16	H30	1.090747
C16	H29	1.090469
C17	H34	1.090300
C17	H32	1.090653
C17	H33	1.090944
C18	C19	1.505831
C18	H36	1.091558
C18	H35	1.091435
C19	H39	1.090030
C19	H37	1.090379
C19	H38	1.090190

Solvation input


CPCM Dielectric	-0.02744289Eh
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	-1961.99528605	Eh
Nuclear Repulsion	2099.88733901	Eh
Electronic Energy	-4061.88262506	Eh
One Electron Energy	-6878.55293577	Eh
Two Electron Energy	2816.67031071	Eh
Potential Energy	-3918.36624972	Eh
Kinetic Energy	1956.37096368	Eh
Virial Ratio	2.00287488
Dispersion correction	-0.018938555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.50482	-5.12428	1.38055
y	-4.97904	4.86290	-0.11614
z	14.37815	-13.27378	1.10438
μ [Debye]			4.50339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99528605	Eh
Final Single Point Energy	-1962.0142246
CPCM Dielectric	-0.02744289	Eh
Nuclear Repulsion	2099.88733901	Eh
Dispersion correction	-0.018938555	Eh

Report data

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