Pyraclofos_CONF143_octanol

Title:	Pyraclofos_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393682
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_CONF143_octanol
Cl	-6.695460	-0.953484	-1.341267
S	2.539847	1.009798	-1.255379
P	3.104526	0.636982	0.707294
O	1.838476	1.082239	1.625220
O	4.031518	1.847486	1.140391
O	3.596214	-0.739331	0.937798
N	-1.300334	-0.318197	0.982831
N	-0.799158	-1.286651	1.752516
C	2.569695	-0.679966	-1.972377
C	1.345748	-1.521808	-1.665993
C	0.689941	0.353123	1.515870
C	-2.588176	-0.456698	0.431429
C	-0.428084	0.702461	0.808653
C	0.409878	-0.898644	2.087628
C	0.064689	-0.990373	-2.284064
C	5.471121	1.804975	1.032131
C	-3.398862	-1.512765	0.833341
C	-3.052265	0.444933	-0.519514
C	-4.661348	-1.666331	0.286968
C	-4.317667	0.295114	-1.061879
C	5.959271	1.986416	-0.383555
C	-5.116878	-0.760996	-0.657536
H	3.489303	-1.166256	-1.652637
H	2.658618	-0.500068	-3.045641
H	1.548138	-2.524344	-2.054517
H	1.233308	-1.636228	-0.585920
H	-0.642566	1.586697	0.233098
H	0.131513	-0.973293	-3.373713
H	-0.154829	0.025127	-1.951644
H	-0.786858	-1.616740	-2.016882
H	1.037039	-1.509039	2.719324
H	5.841585	0.873093	1.462176
H	5.814783	2.621821	1.664618
H	-3.050997	-2.221669	1.570554
H	-2.444127	1.270361	-0.862012
H	-5.281518	-2.493383	0.604952
H	-4.666421	1.002693	-1.801714
H	5.710996	1.138928	-1.022368
H	5.556749	2.893383	-0.835009
H	7.046114	2.077500	-0.366150

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	1.731029
S2	P3	2.076039
S2	C9	1.835832
P3	O6	1.479570
P3	O5	1.584994
P3	O4	1.625953
O4	C11	1.364808
O5	C16	1.444294
N7	C12	1.407751
N7	C13	1.353847
N7	N8	1.334727
N8	C14	1.313247
C9	H23	1.088297
C9	H24	1.091864
C9	C10	1.516778
C10	H25	1.094071
C10	H26	1.091921
C10	C15	1.518403
C11	C13	1.368274
C11	C14	1.404373
C12	C18	1.390183
C12	C17	1.390691
C13	H27	1.076633
C14	H31	1.079330
C15	H30	1.090346
C15	H28	1.091830
C15	H29	1.090840
C16	H32	1.091140
C16	H33	1.088752
C16	C21	1.508436
C17	H34	1.080295
C17	C19	1.384188
C18	H35	1.080957
C18	C20	1.384864
C19	C22	1.385362
C19	H36	1.081545
C20	C22	1.384774
C20	H37	1.081505
C21	H40	1.090792
C21	H38	1.089935
C21	H39	1.090149

Solvation input


CPCM Dielectric	-0.02797011Eh
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	-2079.47439524	Eh
Nuclear Repulsion	2307.97589913	Eh
Electronic Energy	-4387.45029437	Eh
One Electron Energy	-7447.07882124	Eh
Two Electron Energy	3059.62852687	Eh
Potential Energy	-4153.01264550	Eh
Kinetic Energy	2073.53825026	Eh
Virial Ratio	2.00286281
Dispersion correction	-0.021958874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.85287	-27.06013	0.79273
y	-0.16641	1.22530	1.05889
z	-9.40732	8.06466	-1.34267
μ [Debye]			4.79076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47439524	Eh
Final Single Point Energy	-2079.49635411
CPCM Dielectric	-0.02797011	Eh
Nuclear Repulsion	2307.97589913	Eh
Dispersion correction	-0.021958874	Eh

Report data

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