Prothiofos_CONF41_octanol

Title:	Prothiofos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394135
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_CONF41_octanol
Cl	-1.031497	2.944201	-1.220670
Cl	-5.526089	0.089691	-0.524265
S	1.329053	-1.524635	-0.931052
S	1.333951	-0.951538	2.441584
P	1.415738	-0.205006	0.677296
O	0.233185	0.834057	0.246605
O	2.675525	0.742966	0.506758
C	2.188489	-2.976254	-0.227435
C	3.686012	-2.795858	-0.066675
C	4.329409	-4.064097	0.473785
C	-1.094406	0.585270	0.088137
C	2.979673	1.482328	-0.699889
C	-1.829334	1.550652	-0.596807
C	-1.746128	-0.537582	0.576512
C	2.900681	2.961348	-0.423705
C	-3.192784	1.407249	-0.785945
C	-3.109184	-0.695825	0.384467
C	-3.823077	0.277326	-0.291771
H	1.964232	-3.776397	-0.935941
H	1.703219	-3.230588	0.715902
H	4.127074	-2.529676	-1.029416
H	3.891522	-1.966826	0.614072
H	3.925720	-4.327092	1.452975
H	4.165110	-4.912312	-0.192942
H	5.406342	-3.936465	0.585389
H	3.987548	1.186134	-0.988672
H	2.308792	1.200247	-1.513462
H	-1.207375	-1.298696	1.123954
H	1.889812	3.268580	-0.158928
H	3.576546	3.255491	0.379089
H	3.192713	3.507391	-1.321111
H	-3.748500	2.168663	-1.315633
H	-3.601358	-1.577244	0.771393

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	1.722709
Cl2	C18	1.729020
S3	P5	2.082239
S3	C8	1.827814
S4	P5	1.917475
P5	O6	1.632047
P5	O7	1.585811
O6	C11	1.359965
O7	C12	1.447466
C8	C9	1.516892
C8	H19	1.092017
C8	H20	1.090898
C9	H22	1.092220
C9	C10	1.521344
C9	H21	1.091906
C10	H25	1.090197
C10	H23	1.091304
C10	H24	1.091324
C11	C13	1.393280
C11	C14	1.387101
C12	C15	1.506658
C12	H27	1.091582
C12	H26	1.089467
C13	C16	1.383956
C14	C17	1.385584
C14	H28	1.081315
C15	H29	1.089199
C15	H30	1.089859
C15	H31	1.090313
C16	H32	1.081268
C16	C18	1.384992
C17	H33	1.081132
C17	C18	1.383461

Solvation input


CPCM Dielectric	-0.01499137Eh
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	-2637.01101786	Eh
Nuclear Repulsion	2106.63204012	Eh
Electronic Energy	-4743.64305798	Eh
One Electron Energy	-7824.84394380	Eh
Two Electron Energy	3081.20088583	Eh
Potential Energy	-5268.01303683	Eh
Kinetic Energy	2631.00201897	Eh
Virial Ratio	2.00228392
Dispersion correction	-0.017672741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.41658	-36.41695	0.99963
y	-15.96964	15.33473	-0.63491
z	0.03586	-1.50363	-1.46777
μ [Debye]			4.79363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01101786	Eh
Final Single Point Energy	-2637.0286906
CPCM Dielectric	-0.01499137	Eh
Nuclear Repulsion	2106.63204012	Eh
Dispersion correction	-0.017672741	Eh

Report data

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