Prothiofos_CONF94_octanol

Title:	Prothiofos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393977
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_CONF94_octanol
Cl	-1.390204	-1.761692	1.380170
Cl	-5.335918	1.454285	-0.322762
S	3.015591	-0.922329	-0.313302
S	1.102153	1.136050	1.668082
P	1.446645	0.399749	-0.072385
O	0.195499	-0.438561	-0.713312
O	1.741645	1.431027	-1.257097
C	2.808661	-2.044102	1.121709
C	2.074803	-3.326096	0.776438
C	2.829564	-4.213237	-0.198535
C	-1.083066	0.037678	-0.606569
C	2.350220	2.722284	-1.041105
C	-1.944582	-0.511753	0.336343
C	-1.543812	1.028851	-1.457989
C	3.834490	2.628228	-0.791256
C	-3.257810	-0.079791	0.428716
C	-2.853274	1.471086	-1.376818
C	-3.697366	0.913893	-0.430367
H	2.313183	-1.486691	1.918120
H	3.824459	-2.251529	1.462495
H	1.916053	-3.865949	1.714547
H	1.083645	-3.091312	0.385564
H	2.983701	-3.720911	-1.160363
H	3.809895	-4.489332	0.194436
H	2.280247	-5.135171	-0.391889
H	2.142830	3.278036	-1.954161
H	1.842515	3.226872	-0.217018
H	-0.881866	1.448306	-2.203617
H	4.347492	2.103566	-1.597440
H	4.244568	3.637573	-0.736278
H	4.063642	2.130354	0.151359
H	-3.922074	-0.513780	1.163304
H	-3.204160	2.241859	-2.048634

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	1.720249
Cl2	C18	1.728715
S3	C8	1.833153
S3	P5	2.065798
S4	P5	1.920947
P5	O6	1.636740
P5	O7	1.598156
O6	C11	1.368549
O7	C12	1.443732
C8	H19	1.091089
C8	C9	1.516993
C8	H20	1.091333
C9	H21	1.093934
C9	C10	1.518965
C9	H22	1.091009
C10	H23	1.091447
C10	H25	1.090457
C10	H24	1.091652
C11	C13	1.390384
C11	C14	1.385506
C12	H27	1.091555
C12	C15	1.508088
C12	H26	1.088826
C13	C16	1.385529
C14	C17	1.384504
C14	H28	1.081701
C15	H31	1.090373
C15	H30	1.090855
C15	H29	1.090126
C16	C18	1.385150
C16	H32	1.081301
C17	C18	1.385180
C17	H33	1.080994

Solvation input


CPCM Dielectric	-0.01462203Eh
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	-2637.01103202	Eh
Nuclear Repulsion	2136.16373526	Eh
Electronic Energy	-4773.17476728	Eh
One Electron Energy	-7884.66275066	Eh
Two Electron Energy	3111.48798338	Eh
Potential Energy	-5268.02546659	Eh
Kinetic Energy	2631.01443458	Eh
Virial Ratio	2.00227920
Dispersion correction	-0.018113859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.11356	-32.20018	0.91339
y	-6.05894	6.24573	0.18679
z	-4.68587	3.90037	-0.78550
μ [Debye]			3.09868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01103202	Eh
Final Single Point Energy	-2637.02914588
CPCM Dielectric	-0.01462203	Eh
Nuclear Repulsion	2136.16373526	Eh
Dispersion correction	-0.018113859	Eh

Report data

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