Mecarbam_CONF721_octanol

Title:	Mecarbam_CONF721_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382371
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_CONF721_octanol
S	-0.091979	1.068901	-1.124732
S	-2.762351	1.584335	0.951636
P	-1.745919	0.322518	-0.092561
O	-2.505060	-0.421528	-1.287663
O	-1.107050	-0.908738	0.700941
O	3.769890	-0.909864	-0.384494
O	0.916377	1.084256	2.412292
O	2.907230	1.025404	-1.080723
N	2.220878	0.050549	0.891885
C	0.713448	1.962121	0.239857
C	1.303469	1.023744	1.267593
C	-3.409780	0.286761	-2.162597
C	-1.672528	-1.420059	1.926560
C	2.478112	-1.041438	1.831499
C	2.964679	0.128368	-0.275814
C	-4.841441	-0.009219	-1.799414
C	-2.942978	-2.198988	1.692466
C	4.647503	-0.954901	-1.524117
C	5.508122	-2.183541	-1.385605
H	-0.023410	2.584344	0.746786
H	1.453818	2.619262	-0.209162
H	-3.178758	-0.058922	-3.169333
H	-3.214645	1.360858	-2.131431
H	-1.836729	-0.595194	2.622256
H	-0.893710	-2.058390	2.341357
H	3.459624	-0.948140	2.293819
H	2.406600	-2.000550	1.325928
H	1.731817	-1.020027	2.616264
H	-5.502043	0.490068	-2.509087
H	-5.082930	0.357524	-0.802784
H	-5.052569	-1.077076	-1.841378
H	-2.792303	-3.010386	0.980134
H	-3.753178	-1.563527	1.332359
H	-3.266914	-2.639132	2.636556
H	5.259554	-0.051576	-1.550477
H	4.053539	-0.992457	-2.439077
H	6.181193	-2.239963	-2.241127
H	6.119909	-2.148760	-0.483898
H	4.912891	-3.096677	-1.370248

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	2.087578
S1	C10	1.818972
S2	P3	1.927606
P3	O4	1.599427
P3	O5	1.598058
O4	C12	1.444196
O5	C13	1.443384
O6	C15	1.318371
O6	C18	1.439088
O7	C11	1.209892
O8	C15	1.206587
N9	C11	1.389210
N9	C15	1.386657
N9	C14	1.463379
C10	H20	1.089540
C10	H21	1.087014
C10	C11	1.511594
C12	C16	1.506373
C12	H23	1.092123
C12	H22	1.089213
C13	C17	1.508500
C13	H25	1.089073
C13	H24	1.091493
C14	H26	1.088949
C14	H28	1.083176
C14	H27	1.086560
C16	H30	1.089077
C16	H29	1.090559
C16	H31	1.089337
C17	H34	1.090856
C17	H32	1.090177
C17	H33	1.090831
C18	C19	1.506455
C18	H36	1.091492
C18	H35	1.091466
C19	H39	1.090116
C19	H37	1.090012
C19	H38	1.090215

Solvation input


CPCM Dielectric	-0.02755766Eh
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	-1961.99538203	Eh
Nuclear Repulsion	2129.29219743	Eh
Electronic Energy	-4091.28757945	Eh
One Electron Energy	-6937.01517373	Eh
Two Electron Energy	2845.72759428	Eh
Potential Energy	-3918.36376712	Eh
Kinetic Energy	1956.36838510	Eh
Virial Ratio	2.00287625
Dispersion correction	-0.019946976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24131	-1.06837	1.17294
y	-16.79272	14.85089	-1.94183
z	-1.94954	1.02123	-0.92831
μ [Debye]			6.23038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99538203	Eh
Final Single Point Energy	-1962.015329
CPCM Dielectric	-0.02755766	Eh
Nuclear Repulsion	2129.29219743	Eh
Dispersion correction	-0.019946976	Eh

Report data

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