Phosmet_CONF14_octanol

Title:	Phosmet_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381211
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_CONF14_octanol
S	-2.151131	-0.217427	1.394983
S	-3.572358	-1.010235	-1.434382
P	-1.953050	-0.310042	-0.677103
O	0.848306	-1.555423	2.115962
O	0.811491	2.618198	0.285935
O	-0.600169	-1.107127	-0.982810
O	-1.423384	1.113831	-1.165455
N	0.502525	0.579162	1.329181
C	2.404834	-0.469988	0.605363
C	2.388905	0.799300	0.051282
C	1.196786	-0.620364	1.444125
C	1.170585	1.493696	0.515650
C	-0.751151	0.840455	1.955373
C	3.430787	-1.355198	0.354369
C	3.396561	1.242142	-0.777409
C	4.453261	-0.920711	-0.486236
C	4.436708	0.354793	-1.042058
C	-0.583179	-2.534410	-0.882211
C	-2.292666	2.248906	-1.159144
H	-0.697146	0.663981	3.030216
H	-1.009190	1.884407	1.797250
H	3.446199	-2.345845	0.789373
H	3.384035	2.234375	-1.208093
H	5.276438	-1.585380	-0.711011
H	5.247037	0.661396	-1.690127
H	-1.162266	-2.986333	-1.688650
H	-0.974559	-2.879298	0.075869
H	0.456308	-2.839729	-0.972645
H	-3.154799	2.081671	-1.804967
H	-1.715632	3.085554	-1.541989
H	-2.637597	2.484928	-0.151376

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	2.083592
S1	C13	1.842036
S2	P3	1.919870
P3	O6	1.599715
P3	O7	1.595759
O4	C11	1.202971
O5	C12	1.202590
O6	C18	1.430925
O7	C19	1.429715
N8	C12	1.394457
N8	C11	1.390710
N8	C13	1.425515
C9	C11	1.478349
C9	C14	1.378105
C9	C10	1.385046
C10	C12	1.477202
C10	C15	1.377755
C13	H20	1.090572
C13	H21	1.086933
C14	C16	1.393143
C14	H22	1.082057
C15	C17	1.392599
C15	H23	1.081745
C16	C17	1.391446
C16	H24	1.081633
C17	H25	1.081957
C18	H28	1.087167
C18	H27	1.090891
C18	H26	1.090835
C19	H31	1.091000
C19	H30	1.086056
C19	H29	1.090105

Solvation input


CPCM Dielectric	-0.02906708Eh
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	-1920.02550944	Eh
Nuclear Repulsion	2011.52707521	Eh
Electronic Energy	-3931.55258464	Eh
One Electron Energy	-6642.40493878	Eh
Two Electron Energy	2710.85235414	Eh
Potential Energy	-3834.74616718	Eh
Kinetic Energy	1914.72065774	Eh
Virial Ratio	2.00277056
Dispersion correction	-0.018567593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.13205	-5.53193	2.60012
y	1.10020	-0.58268	0.51751
z	-3.31438	3.37671	0.06234
μ [Debye]			6.74047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02550944	Eh
Final Single Point Energy	-1920.04407703
CPCM Dielectric	-0.02906708	Eh
Nuclear Repulsion	2011.52707521	Eh
Dispersion correction	-0.018567593	Eh

Report data

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