Mecarbam_CONF744_octanol

Title:	Mecarbam_CONF744_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382367
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_CONF744_octanol
S	0.030408	0.147503	1.824709
S	-2.881998	-1.425610	1.737291
P	-1.777997	-0.136793	0.828930
O	-2.305897	1.360671	0.701510
O	-1.408111	-0.481656	-0.692944
O	3.173136	-0.913850	-1.064951
O	0.251103	2.467354	-1.075528
O	2.966894	0.226253	0.848773
N	1.654070	0.704278	-0.982997
C	0.655932	1.701917	1.107009
C	0.851763	1.670145	-0.390950
C	-3.611408	1.691006	0.177132
C	-1.378994	-1.820370	-1.218814
C	1.523887	0.501283	-2.426145
C	2.635524	0.009065	-0.290039
C	-3.628278	1.772954	-1.330189
C	-0.248097	-2.658791	-0.674376
C	4.275432	-1.687138	-0.559122
C	5.587919	-0.951680	-0.684643
H	1.580924	1.912015	1.640515
H	-0.040951	2.506428	1.328177
H	-3.845890	2.658512	0.617960
H	-4.345738	0.970880	0.545592
H	-1.279845	-1.690125	-2.295569
H	-2.341603	-2.299487	-1.028515
H	0.691472	1.088367	-2.794421
H	1.327466	-0.543775	-2.651903
H	2.422857	0.819695	-2.951728
H	-2.821765	2.404332	-1.704154
H	-4.572894	2.219181	-1.643817
H	-3.554727	0.794788	-1.803624
H	-0.359346	-2.856733	0.391983
H	0.723730	-2.197482	-0.843479
H	-0.251326	-3.621753	-1.186934
H	4.276241	-2.581275	-1.179918
H	4.080719	-1.994657	0.468703
H	5.633611	-0.070298	-0.045584
H	6.395536	-1.620307	-0.383948
H	5.776550	-0.647417	-1.714574

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	2.083921
S1	C10	1.822794
S2	P3	1.924834
P3	O5	1.603698
P3	O4	1.592894
O4	C12	1.445148
O5	C13	1.438590
O6	C18	1.438365
O6	C15	1.319578
O7	C11	1.210364
O8	C15	1.205765
N9	C11	1.388206
N9	C14	1.463158
N9	C15	1.388079
C10	C11	1.511040
C10	H20	1.088292
C10	H21	1.087106
C12	H22	1.088751
C12	H23	1.092513
C12	C16	1.509641
C13	H24	1.089126
C13	H25	1.091963
C13	C17	1.509401
C14	H26	1.083148
C14	H28	1.088931
C14	H27	1.087058
C16	H31	1.089201
C16	H30	1.090771
C16	H29	1.090390
C17	H32	1.090266
C17	H34	1.090881
C17	H33	1.088967
C18	C19	1.509727
C18	H36	1.090369
C18	H35	1.088517
C19	H37	1.089641
C19	H38	1.090745
C19	H39	1.090374

Solvation input


CPCM Dielectric	-0.02820757Eh
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	-1961.99309674	Eh
Nuclear Repulsion	2184.39988141	Eh
Electronic Energy	-4146.39297815	Eh
One Electron Energy	-7046.71969222	Eh
Two Electron Energy	2900.32671407	Eh
Potential Energy	-3918.34362471	Eh
Kinetic Energy	1956.35052797	Eh
Virial Ratio	2.00288423
Dispersion correction	-0.022915363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13277	-8.74838	1.38439
y	-4.53259	3.88829	-0.64430
z	-17.72508	15.49885	-2.22623
μ [Debye]			6.86179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99309674	Eh
Final Single Point Energy	-1962.0160121
CPCM Dielectric	-0.02820757	Eh
Nuclear Repulsion	2184.39988141	Eh
Dispersion correction	-0.022915363	Eh

Report data

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