Mecarbam_CONF576_octanol

Title:	Mecarbam_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382386
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_CONF576_octanol
S	0.152904	-1.239440	0.629678
S	-2.996609	-0.173626	1.492049
P	-1.715377	-0.490634	0.087525
O	-1.287003	0.778576	-0.785753
O	-2.138423	-1.549440	-1.034787
O	3.470620	0.712919	-1.116296
O	0.411238	2.320722	1.728431
O	3.050316	-0.497388	0.716331
N	1.881090	1.430579	0.262922
C	0.619743	-0.016208	1.891122
C	0.975739	1.335206	1.312338
C	-2.277167	1.704655	-1.293228
C	-3.032327	-2.652294	-0.792102
C	1.873097	2.645902	-0.550602
C	2.825403	0.449548	0.003083
C	-2.327873	2.961297	-0.461710
C	-2.354982	-3.794367	-0.076927
C	4.478609	-0.215535	-1.554712
C	3.879041	-1.412500	-2.252483
H	1.440409	-0.453027	2.455962
H	-0.213016	0.129694	2.578707
H	-3.259438	1.228621	-1.341187
H	-1.969527	1.923000	-2.315798
H	-3.368776	-2.958328	-1.781715
H	-3.902698	-2.299725	-0.235214
H	1.697147	2.403378	-1.596094
H	2.810888	3.190677	-0.457794
H	1.073104	3.294567	-0.214808
H	-2.654888	2.755835	0.557366
H	-3.042945	3.652434	-0.910338
H	-1.359868	3.461855	-0.427222
H	-2.071480	-3.530845	0.942585
H	-1.466957	-4.133939	-0.610746
H	-3.048839	-4.633861	-0.017649
H	5.108294	-0.510899	-0.714601
H	5.091599	0.363590	-2.243187
H	4.686146	-2.034257	-2.642088
H	3.281473	-2.028967	-1.581798
H	3.257123	-1.110237	-3.095470

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	1.818097
S1	P3	2.084494
S2	P3	1.927365
P3	O5	1.599882
P3	O4	1.599066
O4	C12	1.447611
O5	C13	1.440225
O6	C15	1.318590
O6	C18	1.438846
O7	C11	1.209560
O8	C15	1.206647
N9	C15	1.386241
N9	C11	1.389255
N9	C14	1.462496
C10	H20	1.087818
C10	C11	1.512628
C10	H21	1.089747
C12	H23	1.089939
C12	H22	1.092595
C12	C16	1.507694
C13	H25	1.091776
C13	H24	1.089123
C13	C17	1.508178
C14	H28	1.083288
C14	H27	1.088506
C14	H26	1.087580
C16	H31	1.090313
C16	H29	1.089802
C16	H30	1.090993
C17	H32	1.090515
C17	H34	1.090734
C17	H33	1.090349
C18	H36	1.088642
C18	H35	1.090656
C18	C19	1.509666
C19	H37	1.090776
C19	H39	1.090308
C19	H38	1.089467

Solvation input


CPCM Dielectric	-0.02719154Eh
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	-1961.99389141	Eh
Nuclear Repulsion	2162.50425790	Eh
Electronic Energy	-4124.49814931	Eh
One Electron Energy	-7003.46281825	Eh
Two Electron Energy	2878.96466894	Eh
Potential Energy	-3918.35291946	Eh
Kinetic Energy	1956.35902805	Eh
Virial Ratio	2.00288028
Dispersion correction	-0.021052415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84130	-2.86356	0.97774
y	-0.61924	0.28221	-0.33703
z	-13.35669	10.92509	-2.43159
μ [Debye]			6.71642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99389141	Eh
Final Single Point Energy	-1962.01494383
CPCM Dielectric	-0.02719154	Eh
Nuclear Repulsion	2162.5042579	Eh
Dispersion correction	-0.021052415	Eh

Report data

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