Phosmet_CONF40_octanol

Title:	Phosmet_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381196
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF40_octanol
S	-1.832408	-1.694742	-0.457440
S	-3.052439	0.782319	-2.243710
P	-1.854368	0.350750	-0.804810
O	1.382691	-2.530063	-0.724136
O	0.173120	0.362199	2.582432
O	-0.301365	0.673156	-1.012773
O	-2.118604	1.087775	0.590343
N	0.485320	-1.273743	0.982007
C	2.505264	-0.569580	0.158936
C	2.132907	0.305798	1.165174
C	1.448330	-1.595473	0.029773
C	0.828387	-0.131225	1.702228
C	-0.791318	-1.903238	1.051640
C	3.670034	-0.393473	-0.556353
C	2.905963	1.394776	1.503951
C	4.459283	0.706137	-0.225694
C	4.084151	1.584649	0.786177
C	0.137707	2.015800	-1.263027
C	-3.424325	1.145542	1.165805
H	-0.689662	-2.984382	1.146921
H	-1.324556	-1.536009	1.924456
H	3.960445	-1.074560	-1.345433
H	2.611899	2.078787	2.289270
H	5.378702	0.883924	-0.767580
H	4.718513	2.430488	1.015795
H	-0.467317	2.489707	-2.037570
H	1.165489	1.948981	-1.610674
H	0.099704	2.615794	-0.354659
H	-4.146821	1.565677	0.465394
H	-3.353573	1.790752	2.038012
H	-3.760465	0.156445	1.480104

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	C13	1.845172
S1	P3	2.074894
S2	P3	1.921473
P3	O6	1.599691
P3	O7	1.599837
O4	C11	1.202558
O5	C12	1.203163
O6	C18	1.434609
O7	C19	1.428076
N8	C11	1.391994
N8	C12	1.393471
N8	C13	1.425103
C9	C10	1.384721
C9	C11	1.478597
C9	C14	1.378166
C10	C15	1.377773
C10	C12	1.476885
C13	H21	1.086742
C13	H20	1.090085
C14	H22	1.082065
C14	C16	1.393338
C15	C17	1.392616
C15	H23	1.082160
C16	C17	1.391542
C16	H24	1.081933
C17	H25	1.081935
C18	H28	1.089298
C18	H26	1.091127
C18	H27	1.087041
C19	H29	1.090454
C19	H30	1.087220
C19	H31	1.090911

Solvation input


CPCM Dielectric	-0.03122179Eh
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	-1920.02436599	Eh
Nuclear Repulsion	2014.23105411	Eh
Electronic Energy	-3934.25542011	Eh
One Electron Energy	-6647.82960481	Eh
Two Electron Energy	2713.57418470	Eh
Potential Energy	-3834.74403009	Eh
Kinetic Energy	1914.71966410	Eh
Virial Ratio	2.00277048
Dispersion correction	-0.018720559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75969	-3.69719	2.06250
y	9.47531	-8.16856	1.30675
z	4.94409	-3.31607	1.62802
μ [Debye]			7.45919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02436599	Eh
Final Single Point Energy	-1920.04308655
CPCM Dielectric	-0.03122179	Eh
Nuclear Repulsion	2014.23105411	Eh
Dispersion correction	-0.018720559	Eh

Report data

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