Prothiofos_CONF317_octanol

Title:	Prothiofos_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394175
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_CONF317_octanol
Cl	-1.298930	-0.980303	-2.157139
Cl	-4.663033	2.858915	-0.480632
S	1.784167	-2.525312	0.109156
S	1.665492	-0.093656	2.501606
P	1.081031	-0.699051	0.772250
O	-0.500145	-1.099665	0.645468
O	1.277194	0.332138	-0.431301
C	3.550707	-2.396857	0.569149
C	4.351967	-1.364514	-0.205354
C	4.272571	-1.504408	-1.715396
C	-1.453827	-0.152358	0.399556
C	1.787992	1.674045	-0.283961
C	-1.932141	0.005397	-0.896449
C	-1.970536	0.623456	1.423232
C	0.702346	2.660494	0.063946
C	-2.925171	0.928945	-1.174231
C	-2.961216	1.555756	1.159742
C	-3.424725	1.701381	-0.137587
H	3.930870	-3.402664	0.378897
H	3.610192	-2.226796	1.644394
H	4.056001	-0.356970	0.097154
H	5.390604	-1.476210	0.119774
H	4.559244	-2.506918	-2.038832
H	3.266903	-1.310538	-2.089412
H	4.944319	-0.796288	-2.201795
H	2.581303	1.686841	0.465399
H	2.235333	1.906656	-1.249230
H	-1.605092	0.492958	2.433420
H	0.290191	2.476835	1.055879
H	1.128523	3.665101	0.064326
H	-0.109445	2.643652	-0.664117
H	-3.297294	1.043581	-2.182962
H	-3.362471	2.158369	1.962811

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	1.721017
Cl2	C18	1.729443
S3	C8	1.829961
S3	P5	2.066234
S4	P5	1.923219
P5	O6	1.636057
P5	O7	1.596986
O6	C11	1.366518
O7	C12	1.443377
C8	H20	1.090234
C8	H19	1.091956
C8	C9	1.519080
C9	H22	1.094053
C9	C10	1.518585
C9	H21	1.092818
C10	H24	1.090340
C10	H23	1.091704
C10	H25	1.090533
C11	C13	1.390432
C11	C14	1.384481
C12	H26	1.091351
C12	H27	1.089021
C12	C15	1.507564
C13	C16	1.384273
C14	H28	1.082155
C14	C17	1.385661
C15	H30	1.091266
C15	H29	1.089740
C15	H31	1.090580
C16	H32	1.081275
C16	C18	1.385945
C17	H33	1.081234
C17	C18	1.385319

Solvation input


CPCM Dielectric	-0.01535318Eh
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	-2637.00974087	Eh
Nuclear Repulsion	2168.81543710	Eh
Electronic Energy	-4805.82517797	Eh
One Electron Energy	-7949.54249288	Eh
Two Electron Energy	3143.71731491	Eh
Potential Energy	-5268.02214118	Eh
Kinetic Energy	2631.01240031	Eh
Virial Ratio	2.00227948
Dispersion correction	-0.020313621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.67940	-32.60036	1.07905
y	1.99222	-1.15988	0.83234
z	0.53625	-0.99778	-0.46153
μ [Debye]			3.65714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00974087	Eh
Final Single Point Energy	-2637.03005449
CPCM Dielectric	-0.01535318	Eh
Nuclear Repulsion	2168.8154371	Eh
Dispersion correction	-0.020313621	Eh

Report data

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