Mecarbam_CONF374_octanol

Title:	Mecarbam_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382411
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_CONF374_octanol
S	-0.181961	1.114872	-0.926447
S	-2.821295	1.287512	1.264217
P	-1.792148	0.213026	0.041542
O	-2.569753	-0.404032	-1.213403
O	-1.071745	-1.068161	0.675402
O	3.527534	-1.099114	-0.624638
O	0.940734	0.665876	2.568713
O	2.824653	0.996909	-0.959969
N	2.150763	-0.214221	0.878859
C	0.674015	1.796934	0.525393
C	1.278314	0.728514	1.408266
C	-3.755239	0.190770	-1.777266
C	-1.641436	-1.799845	1.780778
C	2.406498	-1.425344	1.658935
C	2.838210	-0.019253	-0.309545
C	-3.450180	1.416060	-2.602447
C	-2.887367	-2.558061	1.394373
C	4.372792	-1.055664	-1.787960
C	5.692933	-0.379313	-1.507023
H	-0.038980	2.356256	1.130365
H	1.413988	2.499781	0.150209
H	-4.460869	0.420624	-0.976851
H	-4.190851	-0.595147	-2.392800
H	-1.837774	-1.112010	2.604774
H	-0.852168	-2.481665	2.092422
H	2.170249	-2.312271	1.076280
H	1.776316	-1.420817	2.539710
H	3.443081	-1.473227	1.986751
H	-2.728115	1.202185	-3.390652
H	-3.071303	2.237825	-1.993714
H	-4.370063	1.758164	-3.078477
H	-3.200764	-3.172010	2.239340
H	-2.708905	-3.220771	0.548233
H	-3.715668	-1.891926	1.150793
H	3.845425	-0.583443	-2.617639
H	4.525604	-2.103164	-2.042493
H	6.325344	-0.461483	-2.391948
H	5.578355	0.680000	-1.279847
H	6.217281	-0.859411	-0.680254

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	2.083994
S1	C10	1.818170
S2	P3	1.925772
P3	O4	1.600099
P3	O5	1.600687
O4	C12	1.441218
O5	C13	1.442832
O6	C18	1.438634
O6	C15	1.319299
O7	C11	1.210174
O8	C15	1.206574
N9	C11	1.389312
N9	C15	1.386687
N9	C14	1.463126
C10	H20	1.089584
C10	H21	1.087344
C10	C11	1.512006
C12	H22	1.091518
C12	C16	1.508416
C12	H23	1.089177
C13	C17	1.508822
C13	H25	1.088552
C13	H24	1.091162
C14	H28	1.088237
C14	H27	1.083012
C14	H26	1.087171
C16	H30	1.090597
C16	H31	1.090791
C16	H29	1.090132
C17	H32	1.090468
C17	H33	1.089489
C17	H34	1.090481
C18	H36	1.088758
C18	H35	1.090631
C18	C19	1.509685
C19	H37	1.090774
C19	H38	1.089441
C19	H39	1.090404

Solvation input


CPCM Dielectric	-0.02709662Eh
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	-1961.99462614	Eh
Nuclear Repulsion	2148.01067928	Eh
Electronic Energy	-4110.00530542	Eh
One Electron Energy	-6974.54204224	Eh
Two Electron Energy	2864.53673682	Eh
Potential Energy	-3918.36774562	Eh
Kinetic Energy	1956.37311948	Eh
Virial Ratio	2.00287343
Dispersion correction	-0.020561328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22260	-4.24037	0.98223
y	-11.14284	9.25472	-1.88812
z	-5.66122	4.41659	-1.24462
μ [Debye]			6.26688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99462614	Eh
Final Single Point Energy	-1962.01518746
CPCM Dielectric	-0.02709662	Eh
Nuclear Repulsion	2148.01067928	Eh
Dispersion correction	-0.020561328	Eh

Report data

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