Mecarbam_CONF772_octanol

Title:	Mecarbam_CONF772_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382366
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_CONF772_octanol
S	-0.007032	1.248113	0.828418
S	-2.252003	-0.419038	2.591308
P	-1.633173	-0.049720	0.808044
O	-2.711745	0.539174	-0.220021
O	-1.028453	-1.268839	-0.028585
O	3.585745	-0.755825	0.043993
O	0.160762	0.023772	-2.732877
O	2.865906	1.354108	-0.153408
N	1.820261	-0.371783	-1.251556
C	0.235328	1.557516	-0.950758
C	0.742667	0.363091	-1.728348
C	-3.785890	1.410954	0.177225
C	-1.745370	-2.506685	-0.227936
C	1.982532	-1.747655	-1.719149
C	2.775062	0.178686	-0.411845
C	-3.317366	2.791193	0.568380
C	-2.615881	-2.472853	-1.460414
C	4.708918	-0.354774	0.848444
C	5.858621	0.149587	0.008995
H	0.915917	2.404724	-1.016673
H	-0.705643	1.864426	-1.403211
H	-4.346548	0.943385	0.989250
H	-4.436387	1.457361	-0.695018
H	-2.329070	-2.740872	0.665614
H	-0.969470	-3.264895	-0.322771
H	2.911632	-1.870699	-2.272856
H	1.160921	-1.998742	-2.379560
H	1.969507	-2.440719	-0.880814
H	-2.717923	3.252827	-0.216932
H	-2.739822	2.786447	1.492611
H	-4.191881	3.422361	0.731971
H	-3.482383	-1.824372	-1.340462
H	-2.984134	-3.480866	-1.655930
H	-2.053544	-2.148175	-2.336527
H	4.991498	-1.262696	1.378350
H	4.396092	0.380957	1.589933
H	6.173526	-0.595029	-0.722590
H	5.618358	1.074399	-0.514522
H	6.708478	0.351686	0.662261

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	1.822069
S1	P3	2.080654
S2	P3	1.923376
P3	O4	1.602196
P3	O5	1.597462
O4	C12	1.439303
O5	C13	1.444290
O6	C18	1.438576
O6	C15	1.318448
O7	C11	1.209475
O8	C15	1.206921
N9	C14	1.462190
N9	C15	1.385560
N9	C11	1.388733
C10	H20	1.088718
C10	C11	1.512842
C10	H21	1.088271
C12	C16	1.509164
C12	H22	1.091944
C12	H23	1.089086
C13	H25	1.088989
C13	H24	1.092694
C13	C17	1.509283
C14	H28	1.087802
C14	H26	1.088558
C14	H27	1.083620
C16	H30	1.089854
C16	H31	1.090831
C16	H29	1.090483
C17	H34	1.090510
C17	H32	1.088918
C17	H33	1.090838
C18	H35	1.088565
C18	C19	1.510255
C18	H36	1.090397
C19	H39	1.090806
C19	H38	1.089529
C19	H37	1.090337

Solvation input


CPCM Dielectric	-0.02754237Eh
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	-1961.99450607	Eh
Nuclear Repulsion	2156.78460489	Eh
Electronic Energy	-4118.77911095	Eh
One Electron Energy	-6991.73260611	Eh
Two Electron Energy	2872.95349516	Eh
Potential Energy	-3918.34765809	Eh
Kinetic Energy	1956.35315202	Eh
Virial Ratio	2.00288361
Dispersion correction	-0.021444652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65678	-3.95016	0.70662
y	-3.81386	3.14877	-0.66509
z	-8.64253	7.79892	-0.84361
μ [Debye]			3.26829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99450607	Eh
Final Single Point Energy	-1962.01595072
CPCM Dielectric	-0.02754237	Eh
Nuclear Repulsion	2156.78460489	Eh
Dispersion correction	-0.021444652	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License