Prothiofos_CONF57_octanol

Title:	Prothiofos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394053
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_CONF57_octanol
Cl	-1.540302	-1.610091	-2.104134
Cl	-5.441819	1.060778	0.433438
S	3.011688	-0.629757	-0.750680
S	1.351572	0.017556	2.182387
P	1.542899	0.386755	0.306811
O	0.237352	0.090450	-0.627715
O	1.787865	1.910716	-0.109510
C	3.438394	-2.055338	0.318701
C	2.754040	-3.356548	-0.057719
C	1.244489	-3.350795	0.099646
C	-1.060115	0.365698	-0.328499
C	2.579714	2.818894	0.684623
C	-2.026169	-0.398421	-0.980456
C	-1.467880	1.359762	0.549111
C	4.061606	2.540920	0.613763
C	-3.375009	-0.186307	-0.756017
C	-2.815411	1.575536	0.787795
C	-3.758589	0.798680	0.138382
H	3.239985	-1.772200	1.353353
H	4.519311	-2.145100	0.210091
H	3.023354	-3.630593	-1.080283
H	3.187966	-4.126031	0.587938
H	0.944236	-3.074193	1.111215
H	0.770508	-2.655611	-0.592573
H	0.833955	-4.339401	-0.108445
H	2.352623	3.802341	0.277284
H	2.226870	2.793972	1.717604
H	-0.747337	1.987546	1.053984
H	4.586625	3.340892	1.137040
H	4.333122	1.601894	1.095613
H	4.422000	2.522397	-0.414575
H	-4.110035	-0.788154	-1.272282
H	-3.115952	2.352202	1.476997

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	1.722458
Cl2	C18	1.728877
S3	P5	2.075795
S3	C8	1.832467
S4	P5	1.921119
P5	O7	1.598683
P5	O6	1.632663
O6	C11	1.359674
O7	C12	1.443073
C8	H19	1.090889
C8	H20	1.090062
C8	C9	1.517623
C9	H21	1.092368
C9	H22	1.094198
C9	C10	1.517742
C10	H24	1.089544
C10	H23	1.090840
C10	H25	1.090496
C11	C14	1.387312
C11	C13	1.393623
C12	C15	1.509402
C12	H27	1.091865
C12	H26	1.088422
C13	C16	1.383739
C14	C17	1.385413
C14	H28	1.080829
C15	H30	1.089803
C15	H29	1.090605
C15	H31	1.089819
C16	H32	1.081209
C16	C18	1.384660
C17	H33	1.080988
C17	C18	1.383773

Solvation input


CPCM Dielectric	-0.01416005Eh
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	-2637.00810971	Eh
Nuclear Repulsion	2126.26838483	Eh
Electronic Energy	-4763.27649454	Eh
One Electron Energy	-7864.75099204	Eh
Two Electron Energy	3101.47449749	Eh
Potential Energy	-5268.01172788	Eh
Kinetic Energy	2631.00361817	Eh
Virial Ratio	2.00228221
Dispersion correction	-0.018448519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.90586	-31.44652	1.45934
y	-3.49863	4.05288	0.55425
z	7.94776	-7.66677	0.28098
μ [Debye]			4.03162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00810971	Eh
Final Single Point Energy	-2637.02655823
CPCM Dielectric	-0.01416005	Eh
Nuclear Repulsion	2126.26838483	Eh
Dispersion correction	-0.018448519	Eh

Report data

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