Mecarbam_CONF513_octanol

Title:	Mecarbam_CONF513_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382392
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_CONF513_octanol
S	0.084947	0.881512	-1.163151
S	-2.755315	1.635186	0.600842
P	-1.618053	0.260251	-0.127682
O	-2.256868	-0.713029	-1.224412
O	-1.006643	-0.779264	0.920314
O	3.744393	-0.971936	-0.054641
O	0.923197	1.512765	2.378766
O	3.093007	0.975710	-0.936768
N	2.271078	0.247255	1.083548
C	0.780250	2.010201	0.082255
C	1.344810	1.265844	1.271999
C	-3.123443	-0.209853	-2.264814
C	-1.662255	-1.100572	2.165664
C	2.470376	-0.711573	2.169603
C	3.044138	0.145538	-0.062457
C	-4.567547	-0.490525	-1.940947
C	-2.895968	-1.944823	1.966694
C	4.603658	-1.238938	-1.178148
C	3.843172	-1.801162	-2.354906
H	-0.004848	2.672117	0.446804
H	1.522128	2.621563	-0.425257
H	-2.816968	-0.722195	-3.176095
H	-2.960490	0.859021	-2.418811
H	-1.896645	-0.178030	2.699614
H	-0.909072	-1.638837	2.738792
H	2.299011	-1.726380	1.818086
H	1.761375	-0.502918	2.961924
H	3.474033	-0.636328	2.584842
H	-5.190683	-0.155902	-2.771605
H	-4.887073	0.042534	-1.045688
H	-4.745514	-1.556304	-1.798336
H	-3.287391	-2.234364	2.942812
H	-2.674488	-2.856481	1.411348
H	-3.685602	-1.401105	1.446738
H	5.317866	-1.967474	-0.798720
H	5.156594	-0.338779	-1.449064
H	3.310861	-2.713794	-2.086111
H	3.129262	-1.089654	-2.768489
H	4.553554	-2.052317	-3.143597

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	1.818907
S1	P3	2.087671
S2	P3	1.927319
P3	O4	1.599430
P3	O5	1.597720
O4	C12	1.444498
O5	C13	1.443594
O6	C18	1.439408
O6	C15	1.318775
O7	C11	1.209818
O8	C15	1.206646
N9	C11	1.389608
N9	C15	1.386108
N9	C14	1.462391
C10	C11	1.512708
C10	H21	1.087067
C10	H20	1.089682
C12	H23	1.092136
C12	C16	1.506354
C12	H22	1.089428
C13	H25	1.088802
C13	C17	1.508110
C13	H24	1.091387
C14	H28	1.088767
C14	H26	1.087549
C14	H27	1.083509
C16	H30	1.089834
C16	H29	1.090992
C16	H31	1.089906
C17	H34	1.090644
C17	H32	1.090804
C17	H33	1.090221
C18	H35	1.088496
C18	C19	1.509700
C18	H36	1.090605
C19	H39	1.090759
C19	H38	1.089478
C19	H37	1.090185

Solvation input


CPCM Dielectric	-0.02665294Eh
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	-1961.99445946	Eh
Nuclear Repulsion	2151.39661048	Eh
Electronic Energy	-4113.39106994	Eh
One Electron Energy	-6981.18838028	Eh
Two Electron Energy	2867.79731035	Eh
Potential Energy	-3918.36101734	Eh
Kinetic Energy	1956.36655787	Eh
Virial Ratio	2.00287671
Dispersion correction	-0.020608306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40358	2.39718	0.99361
y	-16.43421	14.27033	-2.16388
z	-2.82558	2.11039	-0.71520
μ [Debye]			6.31938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99445946	Eh
Final Single Point Energy	-1962.01506777
CPCM Dielectric	-0.02665294	Eh
Nuclear Repulsion	2151.39661048	Eh
Dispersion correction	-0.020608306	Eh

Report data

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