Mecarbam_CONF1084_octanol

Title:	Mecarbam_CONF1084_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382442
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_CONF1084_octanol
S	0.214221	-0.915981	1.376131
S	-2.857979	0.368604	2.141079
P	-1.711660	-0.364101	0.780162
O	-1.407269	0.592136	-0.472378
O	-2.246257	-1.748263	0.192540
O	3.055726	-0.024700	-1.497744
O	0.574381	2.800024	0.938938
O	3.047897	-0.325483	0.719766
N	1.798304	1.333476	-0.265328
C	0.814201	0.695199	1.962564
C	1.068615	1.698252	0.857219
C	-2.229313	1.728510	-0.814951
C	-2.065911	-2.214223	-1.164329
C	1.679285	2.157199	-1.467940
C	2.670907	0.255439	-0.267983
C	-3.529223	1.324353	-1.463673
C	-0.635651	-2.538003	-1.522355
C	3.947909	-1.135981	-1.698387
C	3.206625	-2.451052	-1.745122
H	1.711234	0.498404	2.547059
H	0.077069	1.132452	2.636075
H	-1.617845	2.314898	-1.499255
H	-2.405244	2.328651	0.079118
H	-2.487147	-1.483798	-1.856504
H	-2.681941	-3.110477	-1.218364
H	1.288558	1.573503	-2.298324
H	2.640831	2.584009	-1.747457
H	0.996127	2.974849	-1.272319
H	-3.364426	0.738655	-2.368336
H	-4.077577	2.224185	-1.746228
H	-4.163464	0.753247	-0.784802
H	-0.628366	-2.997905	-2.512010
H	-0.194828	-3.250354	-0.824688
H	-0.002454	-1.652387	-1.569024
H	4.724603	-1.138758	-0.932840
H	4.423017	-0.927724	-2.655500
H	3.916042	-3.246096	-1.978826
H	2.739055	-2.696919	-0.792346
H	2.442912	-2.451082	-2.523405

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	1.816530
S1	P3	2.090160
S2	P3	1.924318
P3	O5	1.595932
P3	O4	1.604961
O4	C12	1.443765
O5	C13	1.445938
O6	C15	1.318664
O6	C18	1.439164
O7	C11	1.210309
O8	C15	1.206333
N9	C15	1.386942
N9	C11	1.387667
N9	C14	1.462519
C10	C11	1.514143
C10	H20	1.088591
C10	H21	1.090032
C12	H23	1.091091
C12	H22	1.089044
C12	C16	1.507962
C13	H25	1.088891
C13	H24	1.090902
C13	C17	1.509523
C14	H27	1.088516
C14	H28	1.083293
C14	H26	1.087615
C16	H29	1.090236
C16	H30	1.090975
C16	H31	1.090546
C17	H32	1.091320
C17	H34	1.089694
C17	H33	1.090187
C18	H35	1.090561
C18	H36	1.088652
C18	C19	1.510330
C19	H37	1.090864
C19	H39	1.090405
C19	H38	1.089428

Solvation input


CPCM Dielectric	-0.03039016Eh
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	-1961.99121418	Eh
Nuclear Repulsion	2203.29505394	Eh
Electronic Energy	-4165.28626812	Eh
One Electron Energy	-7084.14476634	Eh
Two Electron Energy	2918.85849823	Eh
Potential Energy	-3918.33653679	Eh
Kinetic Energy	1956.34532261	Eh
Virial Ratio	2.00288594
Dispersion correction	-0.023503899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88017	-3.49700	1.38316
y	-5.04472	4.31775	-0.72697
z	-23.75533	20.09799	-3.65734
μ [Debye]			10.10912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99121418	Eh
Final Single Point Energy	-1962.01471808
CPCM Dielectric	-0.03039016	Eh
Nuclear Repulsion	2203.29505394	Eh
Dispersion correction	-0.023503899	Eh

Report data

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