Mecarbam_CONF887_octanol

Title:	Mecarbam_CONF887_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382352
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_CONF887_octanol
S	0.105405	1.114300	0.895287
S	-1.874866	-1.127775	2.234385
P	-1.530485	-0.132903	0.625401
O	-2.747782	0.744046	0.062737
O	-1.095187	-0.915770	-0.696526
O	3.478724	-0.710484	-0.444611
O	0.159800	1.007750	-2.917440
O	2.911075	1.430095	-0.118818
N	1.782671	0.115440	-1.622514
C	0.248555	1.901645	-0.741913
C	0.732840	0.993589	-1.852732
C	-3.751200	1.332064	0.910657
C	-1.967669	-1.864626	-1.353322
C	1.906825	-1.063003	-2.477701
C	2.746098	0.363496	-0.659264
C	-3.249829	2.548056	1.650275
C	-1.605724	-3.278025	-0.975280
C	4.569308	-0.618476	0.489588
C	4.109196	-0.775289	1.918657
H	0.914284	2.753207	-0.606441
H	-0.718272	2.298708	-1.046749
H	-4.125794	0.577946	1.605805
H	-4.563087	1.596017	0.234324
H	-1.828393	-1.691376	-2.420019
H	-3.013452	-1.652015	-1.120647
H	1.831812	-1.974992	-1.889373
H	2.850731	-1.058667	-3.019793
H	1.103006	-1.060584	-3.204482
H	-2.493043	2.295569	2.393148
H	-4.086395	3.008386	2.177715
H	-2.835627	3.292302	0.969324
H	-0.560937	-3.498322	-1.197364
H	-2.221389	-3.969140	-1.552706
H	-1.786411	-3.470875	0.081938
H	5.112207	0.315913	0.341045
H	5.229727	-1.436530	0.207255
H	3.562689	-1.707929	2.061284
H	4.985639	-0.802316	2.567581
H	3.480198	0.051149	2.247618

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	1.822314
S1	P3	2.074726
S2	P3	1.922810
P3	O4	1.602324
P3	O5	1.596827
O4	C12	1.439299
O5	C13	1.446697
O6	C18	1.438946
O6	C15	1.317668
O7	C11	1.209206
O8	C15	1.207035
N9	C15	1.384765
N9	C11	1.387909
N9	C14	1.461331
C10	C11	1.514271
C10	H20	1.089360
C10	H21	1.088733
C12	H23	1.089155
C12	C16	1.508988
C12	H22	1.091900
C13	H25	1.092247
C13	H24	1.089613
C13	C17	1.507188
C14	H27	1.088504
C14	H28	1.083670
C14	H26	1.087879
C16	H31	1.090486
C16	H29	1.090108
C16	H30	1.090843
C17	H34	1.089747
C17	H32	1.090611
C17	H33	1.090919
C18	H35	1.090819
C18	C19	1.509481
C18	H36	1.088613
C19	H38	1.090864
C19	H37	1.090335
C19	H39	1.089428

Solvation input


CPCM Dielectric	-0.02721106Eh
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	-1961.99477005	Eh
Nuclear Repulsion	2170.85920975	Eh
Electronic Energy	-4132.85397980	Eh
One Electron Energy	-7019.85690793	Eh
Two Electron Energy	2887.00292813	Eh
Potential Energy	-3918.35134697	Eh
Kinetic Energy	1956.35657692	Eh
Virial Ratio	2.00288199
Dispersion correction	-0.021470633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71729	-1.46336	0.25393
y	-6.16796	5.64872	-0.51924
z	-1.42869	0.71730	-0.71139
μ [Debye]			2.32983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99477005	Eh
Final Single Point Energy	-1962.01624068
CPCM Dielectric	-0.02721106	Eh
Nuclear Repulsion	2170.85920975	Eh
Dispersion correction	-0.021470633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License