Prothiofos_CONF273_octanol

Title:	Prothiofos_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394198
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF273_octanol
Cl	-0.802074	1.459149	-2.377190
Cl	-5.391489	1.940606	0.371347
S	2.427054	-1.367985	-1.029269
S	0.923202	-1.445011	2.049211
P	1.004059	-0.655756	0.297931
O	-0.331866	-0.836057	-0.626448
O	1.139430	0.931562	0.239037
C	3.010311	-2.909733	-0.224496
C	4.190538	-2.707183	0.706285
C	5.437248	-2.176641	0.018332
C	-1.496285	-0.175386	-0.347997
C	1.910234	1.696622	1.182285
C	-1.848781	0.928754	-1.117470
C	-2.355489	-0.622910	0.641658
C	3.399033	1.565479	0.966870
C	-3.048231	1.586248	-0.901404
C	-3.557662	0.026228	0.870004
C	-3.890744	1.127334	0.098409
H	3.276204	-3.558848	-1.060671
H	2.167155	-3.371454	0.287343
H	3.898712	-2.053040	1.530073
H	4.407220	-3.682752	1.151981
H	5.279141	-1.181489	-0.400649
H	6.266020	-2.104678	0.723434
H	5.753619	-2.833015	-0.794846
H	1.587073	2.725313	1.030291
H	1.633450	1.405542	2.197790
H	-2.094229	-1.494234	1.227014
H	3.910302	2.255523	1.639007
H	3.763400	0.562004	1.188629
H	3.683528	1.820476	-0.053980
H	-3.316019	2.441784	-1.506166
H	-4.224933	-0.330794	1.642136

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	C13	1.721572
Cl2	C18	1.728624
S3	C8	1.834349
S3	P5	2.072111
S4	P5	1.922614
P5	O6	1.634528
P5	O7	1.594168
O6	C11	1.367440
O7	C12	1.438462
C8	H20	1.089072
C8	H19	1.091439
C8	C9	1.516679
C9	H21	1.091647
C9	H22	1.094226
C9	C10	1.519553
C10	H25	1.091868
C10	H24	1.090509
C10	H23	1.091270
C11	C13	1.391211
C11	C14	1.384892
C12	H27	1.092056
C12	C15	1.510008
C12	H26	1.088917
C13	C16	1.384797
C14	C17	1.385187
C14	H28	1.081713
C15	H30	1.090368
C15	H29	1.090562
C15	H31	1.089998
C16	C18	1.385661
C16	H32	1.081383
C17	H33	1.081158
C17	C18	1.385185

Solvation input


CPCM Dielectric	-0.01378700Eh
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
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00881156	Eh
Nuclear Repulsion	2120.38427085	Eh
Electronic Energy	-4757.39308241	Eh
One Electron Energy	-7853.06253880	Eh
Two Electron Energy	3095.66945639	Eh
Potential Energy	-5268.02759943	Eh
Kinetic Energy	2631.01878787	Eh
Virial Ratio	2.00227669
Dispersion correction	-0.017917336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.42543	-40.24777	1.17766
y	-12.17139	12.07159	-0.09980
z	10.76270	-10.36593	0.39677
μ [Debye]			3.16886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00881156	Eh
Final Single Point Energy	-2637.0267289
CPCM Dielectric	-0.013787	Eh
Nuclear Repulsion	2120.38427085	Eh
Dispersion correction	-0.017917336	Eh

Report data

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