Pyraclofos_CONF679_octanol

Title:	Pyraclofos_CONF679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393596
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF679_octanol
Cl	-7.182358	1.332745	0.516707
S	4.421663	-0.053921	-1.544869
P	2.849940	0.121730	-0.219260
O	1.718142	-0.834120	-0.893480
O	2.254725	1.564696	-0.528336
O	3.144894	-0.182310	1.198912
N	-1.576908	-0.520236	0.247008
N	-1.124150	-1.380135	1.161178
C	5.637883	-1.051751	-0.593619
C	5.579064	-2.544490	-0.855232
C	0.498632	-0.862795	-0.273482
C	-2.910878	-0.073483	0.305297
C	-0.621479	-0.172905	-0.648248
C	0.136527	-1.599058	0.865900
C	4.310705	-3.230703	-0.380513
C	2.210489	2.612522	0.466197
C	-3.757896	-0.560080	1.295502
C	-3.389707	0.849932	-0.616775
C	-5.070813	-0.126675	1.361378
C	-4.703372	1.282795	-0.551731
C	0.935368	2.547428	1.268362
C	-5.539856	0.792238	0.436671
H	5.527741	-0.816340	0.464121
H	6.599227	-0.647781	-0.912422
H	5.734974	-2.736416	-1.919286
H	6.441437	-2.976988	-0.338759
H	-0.779069	0.509245	-1.466155
H	4.114847	-3.030062	0.674107
H	4.394736	-4.311454	-0.499485
H	3.438140	-2.914564	-0.952200
H	0.740659	-2.269813	1.457451
H	2.272595	3.542416	-0.097094
H	3.088228	2.558586	1.112285
H	-3.399890	-1.276935	2.019989
H	-2.759780	1.249646	-1.398816
H	-5.719245	-0.511658	2.136689
H	-5.062862	2.001171	-1.275739
H	0.054919	2.628307	0.630217
H	0.865135	1.625092	1.846101
H	0.914534	3.381662	1.971188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731002
S2	P3	2.063590
S2	C9	1.838405
P3	O5	1.591213
P3	O6	1.480084
P3	O4	1.627633
O4	C11	1.368366
O5	C16	1.445335
N7	C12	1.407999
N7	C13	1.354609
N7	N8	1.334212
N8	C14	1.313173
C9	H23	1.089203
C9	C10	1.516631
C9	H24	1.090417
C10	H25	1.092408
C10	H26	1.094297
C10	C15	1.518216
C11	C13	1.367862
C11	C14	1.404064
C12	C18	1.390032
C12	C17	1.390943
C13	H27	1.076631
C14	H31	1.079268
C15	H29	1.090522
C15	H28	1.091256
C15	H30	1.090018
C16	H32	1.088971
C16	H33	1.091222
C16	C21	1.507859
C17	H34	1.080246
C17	C19	1.384171
C18	C20	1.384672
C18	H35	1.080818
C19	H36	1.081565
C19	C22	1.385455
C20	C22	1.384662
C20	H37	1.081427
C21	H40	1.091029
C21	H38	1.090395
C21	H39	1.090605

Solvation input


CPCM Dielectric	-0.02753232Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.47325018	Eh
Nuclear Repulsion	2255.83936813	Eh
Electronic Energy	-4335.31261831	Eh
One Electron Energy	-7343.10892330	Eh
Two Electron Energy	3007.79630498	Eh
Potential Energy	-4153.00689034	Eh
Kinetic Energy	2073.53364016	Eh
Virial Ratio	2.00286449
Dispersion correction	-0.019900549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.97496	-31.11273	0.86223
y	-5.71838	6.62651	0.90812
z	2.52116	-3.35816	-0.83700
μ [Debye]			3.82851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47325018	Eh
Final Single Point Energy	-2079.49315073
CPCM Dielectric	-0.02753232	Eh
Nuclear Repulsion	2255.83936813	Eh
Dispersion correction	-0.019900549	Eh

Report data

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