Prothiofos_CONF157_octanol

Title:	Prothiofos_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394249
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_CONF157_octanol
Cl	-1.303994	2.321518	1.518488
Cl	-5.105947	0.764979	-1.942349
S	1.731938	-1.423892	-0.979117
S	2.536085	0.132619	1.953975
P	1.319784	-0.006808	0.478974
O	-0.183201	-0.344571	1.030413
O	1.043091	1.262433	-0.440991
C	2.144454	-2.883259	0.054055
C	3.640801	-3.072415	0.216761
C	3.948679	-4.308450	1.048940
C	-1.307425	-0.082553	0.297354
C	1.945484	2.381636	-0.552887
C	-1.953160	1.140855	0.445640
C	-1.839720	-1.038939	-0.550097
C	3.110087	2.077584	-1.461357
C	-3.124997	1.409015	-0.240020
C	-3.010390	-0.783830	-1.246343
C	-3.639861	0.438824	-1.085613
H	1.691418	-3.732017	-0.459808
H	1.642340	-2.794181	1.018577
H	4.105475	-3.163204	-0.767611
H	4.068220	-2.186706	0.689592
H	5.024963	-4.440902	1.163598
H	3.518143	-4.233404	2.049218
H	3.553623	-5.213614	0.584343
H	1.334520	3.188949	-0.952753
H	2.283208	2.676578	0.442023
H	-1.346701	-1.995793	-0.656297
H	3.763694	1.310217	-1.045009
H	2.776118	1.754941	-2.447687
H	3.704762	2.982627	-1.589905
H	-3.623731	2.360438	-0.115331
H	-3.422067	-1.536384	-1.904485

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	1.722319
Cl2	C18	1.729099
S3	C8	1.835038
S3	P5	2.074615
S4	P5	1.916887
P5	O6	1.636195
P5	O7	1.591813
O6	C11	1.367446
O7	C12	1.442030
C8	H19	1.090728
C8	C9	1.517006
C8	H20	1.091034
C9	H22	1.091209
C9	H21	1.092315
C9	C10	1.521543
C10	H23	1.090448
C10	H24	1.091581
C10	H25	1.091440
C11	C14	1.384263
C11	C13	1.391291
C12	H27	1.091281
C12	C15	1.508000
C12	H26	1.088542
C13	C16	1.383922
C14	H28	1.081626
C14	C17	1.385752
C15	H29	1.090596
C15	H31	1.090535
C15	H30	1.090175
C16	C18	1.386140
C16	H32	1.081429
C17	C18	1.384540
C17	H33	1.081187

Solvation input


CPCM Dielectric	-0.01579782Eh
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	-2637.01037714	Eh
Nuclear Repulsion	2126.39125022	Eh
Electronic Energy	-4763.40162736	Eh
One Electron Energy	-7864.84906699	Eh
Two Electron Energy	3101.44743964	Eh
Potential Energy	-5268.02493163	Eh
Kinetic Energy	2631.01455449	Eh
Virial Ratio	2.00227890
Dispersion correction	-0.017796427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.81760	-34.54645	0.27115
y	-18.50221	17.77405	-0.72816
z	-3.60975	2.27753	-1.33222
μ [Debye]			3.92010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01037714	Eh
Final Single Point Energy	-2637.02817356
CPCM Dielectric	-0.01579782	Eh
Nuclear Repulsion	2126.39125022	Eh
Dispersion correction	-0.017796427	Eh

Report data

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