Mecarbam_CONF93_octanol

Title:	Mecarbam_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382338
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_CONF93_octanol
S	-1.402709	-0.046139	-1.577616
S	-0.590888	-1.089519	1.562270
P	-1.964948	-0.375334	0.421407
O	-2.536211	1.007360	0.967830
O	-3.309678	-1.226449	0.251000
O	4.181307	0.139750	0.306560
O	0.189001	2.070495	-0.310523
O	3.063436	-0.446958	-1.535117
N	2.183282	1.056949	-0.032626
C	0.402804	-0.019755	-1.421124
C	0.902990	1.130595	-0.567662
C	-3.604727	1.726323	0.316025
C	-3.347627	-2.665250	0.274607
C	2.535740	1.974379	1.051893
C	3.145757	0.179473	-0.506544
C	-3.325286	3.202911	0.411503
C	-2.780538	-3.303026	-0.969642
C	5.293977	-0.692826	-0.066921
C	6.340378	-0.554407	1.007487
H	0.765390	0.086183	-2.445187
H	0.735070	-0.987576	-1.054689
H	-4.537811	1.464544	0.816699
H	-3.695778	1.429073	-0.732066
H	-4.403635	-2.908509	0.384245
H	-2.827924	-3.021279	1.166659
H	3.380399	2.602007	0.775089
H	2.775202	1.422644	1.958182
H	1.689991	2.617933	1.260729
H	-4.158268	3.753613	-0.026801
H	-2.420444	3.471402	-0.133044
H	-3.220317	3.526276	1.447716
H	-2.960996	-4.377716	-0.919160
H	-1.704689	-3.154162	-1.058330
H	-3.260714	-2.926983	-1.872939
H	5.681451	-0.372549	-1.035876
H	4.959607	-1.727853	-0.157174
H	5.967510	-0.882461	1.977915
H	7.195799	-1.179260	0.750917
H	6.693663	0.472871	1.097466

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	2.102516
S1	C10	1.812474
S2	P3	1.923452
P3	O4	1.592722
P3	O5	1.600542
O4	C12	1.443428
O5	C13	1.439495
O6	C15	1.317224
O6	C18	1.438995
O7	C11	1.208020
O8	C15	1.207127
N9	C15	1.385973
N9	C11	1.389545
N9	C14	1.463587
C10	H20	1.091511
C10	H21	1.086901
C10	C11	1.517198
C12	C16	1.505827
C12	H22	1.090802
C12	H23	1.093226
C13	H25	1.092064
C13	H24	1.089196
C13	C17	1.508809
C14	H26	1.088111
C14	H27	1.087710
C14	H28	1.083082
C16	H31	1.090560
C16	H30	1.089660
C16	H29	1.090524
C17	H33	1.089714
C17	H34	1.089919
C17	H32	1.090904
C18	H36	1.091435
C18	C19	1.506143
C18	H35	1.091598
C19	H38	1.089961
C19	H37	1.090129
C19	H39	1.090049

Solvation input


CPCM Dielectric	-0.02830574Eh
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	-1961.99489360	Eh
Nuclear Repulsion	2100.37508527	Eh
Electronic Energy	-4062.36997887	Eh
One Electron Energy	-6879.73747720	Eh
Two Electron Energy	2817.36749834	Eh
Potential Energy	-3918.34712706	Eh
Kinetic Energy	1956.35223346	Eh
Virial Ratio	2.00288428
Dispersion correction	-0.018975041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83368	-7.11975	0.71393
y	-0.38957	-0.09321	-0.48278
z	1.49058	-1.84463	-0.35406
μ [Debye]			2.36828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9948936	Eh
Final Single Point Energy	-1962.01386864
CPCM Dielectric	-0.02830574	Eh
Nuclear Repulsion	2100.37508527	Eh
Dispersion correction	-0.018975041	Eh

Report data

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