Prothiofos_CONF728_octanol

Title:	Prothiofos_CONF728_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393995
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_CONF728_octanol
Cl	-0.856431	2.856794	-0.557536
Cl	-5.278172	-0.157531	-0.087593
S	2.012558	-1.858506	0.920501
S	0.843235	0.843999	2.414688
P	1.543626	0.138224	0.775981
O	0.542152	0.289235	-0.519803
O	2.862800	0.771541	0.154654
C	2.600593	-2.274088	-0.776314
C	2.079021	-3.636096	-1.197443
C	2.529719	-4.781309	-0.306878
C	-0.809890	0.167543	-0.392062
C	2.993572	2.193148	-0.092550
C	-1.599406	1.311751	-0.403884
C	-1.409602	-1.076486	-0.287639
C	2.950645	2.483721	-1.569799
C	-2.978715	1.219130	-0.316300
C	-2.786471	-1.185435	-0.193446
C	-3.557701	-0.034521	-0.204881
H	3.689497	-2.250617	-0.757738
H	2.258362	-1.509290	-1.471306
H	0.988411	-3.605706	-1.253616
H	2.436198	-3.804987	-2.217123
H	2.124289	-4.703099	0.704029
H	2.195183	-5.737136	-0.710424
H	3.617413	-4.818870	-0.226969
H	2.220791	2.744356	0.446094
H	3.954168	2.476604	0.334428
H	-0.798817	-1.969881	-0.289953
H	3.127045	3.548834	-1.724162
H	3.726053	1.939152	-2.107326
H	1.984235	2.239812	-2.007209
H	-3.586308	2.113448	-0.328919
H	-3.245110	-2.160936	-0.112254

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	1.721272
Cl2	C18	1.728846
S3	C8	1.843278
S3	P5	2.056141
S4	P5	1.916775
P5	O6	1.644631
P5	O7	1.589767
O6	C11	1.363504
O7	C12	1.448854
C8	H20	1.088601
C8	H19	1.089315
C8	C9	1.518042
C9	H22	1.093548
C9	C10	1.519127
C9	H21	1.092478
C10	H24	1.090123
C10	H25	1.091272
C10	H23	1.091981
C11	C13	1.390211
C11	C14	1.384979
C12	H27	1.088762
C12	H26	1.091402
C12	C15	1.506167
C13	C16	1.385187
C14	C17	1.384381
C14	H28	1.082228
C15	H29	1.090601
C15	H30	1.089380
C15	H31	1.088470
C16	H32	1.081265
C16	C18	1.385381
C17	H33	1.080992
C17	C18	1.385471

Solvation input


CPCM Dielectric	-0.01746488Eh
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	-2637.01168704	Eh
Nuclear Repulsion	2132.39719934	Eh
Electronic Energy	-4769.40888638	Eh
One Electron Energy	-7876.66100598	Eh
Two Electron Energy	3107.25211960	Eh
Potential Energy	-5268.03082747	Eh
Kinetic Energy	2631.01914042	Eh
Virial Ratio	2.00227765
Dispersion correction	-0.018475989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94528	-28.91782	1.02746
y	-18.28367	17.43279	-0.85089
z	-11.57813	9.45552	-2.12261
μ [Debye]			6.37234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01168704	Eh
Final Single Point Energy	-2637.03016303
CPCM Dielectric	-0.01746488	Eh
Nuclear Repulsion	2132.39719934	Eh
Dispersion correction	-0.018475989	Eh

Report data

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