Prothiofos_CONF59_octanol

Title:	Prothiofos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394045
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_CONF59_octanol
Cl	-0.771789	1.009118	-2.492222
Cl	-5.356274	1.228257	0.292277
S	2.989640	-0.838030	-0.587905
S	1.394679	-0.363089	2.399761
P	1.398689	-0.079642	0.497509
O	0.133544	-0.729867	-0.312074
O	1.300124	1.428752	-0.007409
C	3.410865	-2.337608	0.371644
C	2.434053	-3.487931	0.219459
C	2.273572	-3.980713	-1.207553
C	-1.137362	-0.251622	-0.136016
C	1.815941	2.552011	0.736771
C	-1.691930	0.579743	-1.103696
C	-1.895744	-0.626069	0.961053
C	3.313593	2.680580	0.620370
C	-2.993034	1.038838	-0.977239
C	-3.197784	-0.174677	1.100523
C	-3.731112	0.659490	0.131925
H	3.534700	-2.045106	1.413857
H	4.397168	-2.610981	-0.008922
H	2.810516	-4.299565	0.848956
H	1.463528	-3.210282	0.637350
H	1.847733	-3.213318	-1.854899
H	3.231888	-4.281735	-1.634263
H	1.609850	-4.844619	-1.245810
H	1.315125	3.417853	0.306286
H	1.505509	2.468119	1.779876
H	-1.473580	-1.289912	1.702870
H	3.633728	2.734519	-0.420247
H	3.625374	3.602606	1.112860
H	3.836992	1.856130	1.104946
H	-3.418516	1.683185	-1.734335
H	-3.783048	-0.476670	1.957861

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	1.720182
Cl2	C18	1.729266
S3	C8	1.829453
S3	P5	2.069879
S4	P5	1.923258
P5	O6	1.636707
P5	O7	1.593709
O6	C11	1.369276
O7	C12	1.442769
C8	H19	1.089541
C8	H20	1.091951
C8	C9	1.516761
C9	H22	1.092539
C9	H21	1.093956
C9	C10	1.518207
C10	H24	1.091359
C10	H23	1.090546
C10	H25	1.090103
C11	C13	1.391085
C11	C14	1.385249
C12	H27	1.091547
C12	C15	1.507661
C12	H26	1.088952
C13	C16	1.385508
C14	C17	1.385105
C14	H28	1.081297
C15	H29	1.090082
C15	H30	1.090819
C15	H31	1.090173
C16	H32	1.081394
C16	C18	1.385247
C17	H33	1.081093
C17	C18	1.385083

Solvation input


CPCM Dielectric	-0.01365600Eh
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	-2637.01087982	Eh
Nuclear Repulsion	2138.27810146	Eh
Electronic Energy	-4775.28898128	Eh
One Electron Energy	-7888.90244849	Eh
Two Electron Energy	3113.61346722	Eh
Potential Energy	-5268.03004382	Eh
Kinetic Energy	2631.01916400	Eh
Virial Ratio	2.00227734
Dispersion correction	-0.017830800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.60263	-28.79134	0.81129
y	-12.70804	12.60127	-0.10677
z	6.08116	-5.86581	0.21535
μ [Debye]			2.15073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01087982	Eh
Final Single Point Energy	-2637.02871062
CPCM Dielectric	-0.013656	Eh
Nuclear Repulsion	2138.27810146	Eh
Dispersion correction	-0.017830800	Eh

Report data

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