Mecarbam_CONF1044_octanol

Title:	Mecarbam_CONF1044_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382449
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_CONF1044_octanol
S	0.326129	-1.177484	0.811272
S	-2.865304	-0.278110	1.710951
P	-1.613424	-0.625990	0.285950
O	-1.333878	0.589026	-0.714874
O	-1.962796	-1.827556	-0.708831
O	3.585730	0.715286	-1.153767
O	0.411107	2.484710	1.453405
O	3.193539	-0.304798	0.796901
N	1.933488	1.494314	0.113260
C	0.745854	0.202766	1.917867
C	1.031012	1.485480	1.169565
C	-2.436842	1.343478	-1.275477
C	-2.824279	-2.929705	-0.356942
C	1.867639	2.602969	-0.837991
C	2.933438	0.543330	-0.021237
C	-2.537506	2.703787	-0.635282
C	-4.224707	-2.698620	-0.863791
C	4.678795	-0.169483	-1.457673
C	4.206552	-1.478242	-2.043817
H	1.588123	-0.122920	2.524190
H	-0.089905	0.393680	2.591066
H	-3.374868	0.793497	-1.167100
H	-2.227035	1.422329	-2.342167
H	-2.817236	-3.087462	0.723409
H	-2.377046	-3.807092	-0.823148
H	1.759498	2.227308	-1.852489
H	2.753202	3.233201	-0.776766
H	1.002012	3.213981	-0.611718
H	-2.768763	2.630721	0.427226
H	-3.341189	3.263045	-1.116530
H	-1.616553	3.274799	-0.756730
H	-4.696160	-1.849786	-0.368449
H	-4.829864	-3.583327	-0.660859
H	-4.236360	-2.527671	-1.940724
H	5.294401	-0.323530	-0.570806
H	5.272191	0.383408	-2.183985
H	3.599127	-1.319000	-2.935250
H	5.077511	-2.065311	-2.338100
H	3.632764	-2.070487	-1.331763

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	1.818189
S1	P3	2.083741
S2	P3	1.928432
P3	O5	1.598565
P3	O4	1.598768
O4	C12	1.449139
O5	C13	1.442467
O6	C15	1.318210
O6	C18	1.438738
O7	C11	1.209673
O8	C15	1.206782
N9	C15	1.386492
N9	C11	1.389360
N9	C14	1.462303
C10	H20	1.087711
C10	C11	1.512159
C10	H21	1.090018
C12	H23	1.089983
C12	H22	1.092757
C12	C16	1.506792
C13	H24	1.091831
C13	H25	1.089575
C13	C17	1.507148
C14	H28	1.083441
C14	H27	1.088652
C14	H26	1.087208
C16	H31	1.090394
C16	H29	1.089836
C16	H30	1.090997
C17	H33	1.090918
C17	H34	1.090479
C17	H32	1.090023
C18	H36	1.088732
C18	C19	1.509778
C18	H35	1.090520
C19	H39	1.089499
C19	H37	1.090402
C19	H38	1.090790

Solvation input


CPCM Dielectric	-0.02736724Eh
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	-1961.99391179	Eh
Nuclear Repulsion	2144.31190321	Eh
Electronic Energy	-4106.30581500	Eh
One Electron Energy	-6967.09162807	Eh
Two Electron Energy	2860.78581307	Eh
Potential Energy	-3918.34764825	Eh
Kinetic Energy	1956.35373646	Eh
Virial Ratio	2.00288300
Dispersion correction	-0.020582323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49627	1.35975	0.86348
y	0.66809	-1.12334	-0.45525
z	-15.83680	13.39527	-2.44153
μ [Debye]			6.68348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99391179	Eh
Final Single Point Energy	-1962.01449411
CPCM Dielectric	-0.02736724	Eh
Nuclear Repulsion	2144.31190321	Eh
Dispersion correction	-0.020582323	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License