Prothiofos_CONF71_octanol

Title:	Prothiofos_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394006
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_CONF71_octanol
Cl	-0.887151	2.841991	0.277645
Cl	-5.534944	0.179496	0.080079
S	1.378138	-2.194627	-0.603612
S	1.029920	0.092002	1.907320
P	1.343923	-0.222202	0.039785
O	0.223838	0.408235	-0.982665
O	2.669332	0.377564	-0.603475
C	2.170208	-3.014902	0.828413
C	3.641313	-2.696157	1.022297
C	4.523962	-3.074590	-0.153948
C	-1.115031	0.337750	-0.713733
C	3.317874	1.587288	-0.154281
C	-1.763433	1.417247	-0.122119
C	-1.848108	-0.782207	-1.072076
C	2.855602	2.789397	-0.937881
C	-3.126241	1.374657	0.123025
C	-3.210821	-0.838399	-0.835169
C	-3.835817	0.239059	-0.229824
H	2.025358	-4.077652	0.624001
H	1.585035	-2.772079	1.715635
H	3.765977	-1.639283	1.267893
H	3.959715	-3.247048	1.911590
H	4.444277	-4.139102	-0.382868
H	4.259688	-2.519369	-1.054790
H	5.570781	-2.862298	0.065275
H	3.149047	1.720478	0.916142
H	4.381643	1.408694	-0.303941
H	-1.354882	-1.615419	-1.554491
H	3.433428	3.659084	-0.622705
H	3.010929	2.655736	-2.008535
H	1.803601	3.010106	-0.762890
H	-3.620634	2.218183	0.585153
H	-3.771775	-1.717039	-1.122014

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	1.719761
Cl2	C18	1.728184
S3	P5	2.074992
S3	C8	1.830552
S4	P5	1.919638
P5	O6	1.642390
P5	O7	1.590664
O6	C11	1.367429
O7	C12	1.444235
C8	H19	1.091881
C8	C9	1.517676
C8	H20	1.090208
C9	H21	1.092173
C9	H22	1.093482
C9	C10	1.518497
C10	H25	1.090393
C10	H24	1.090700
C10	H23	1.091760
C11	C13	1.391311
C11	C14	1.385682
C12	H27	1.088990
C12	H26	1.091809
C12	C15	1.507578
C13	C16	1.385336
C14	H28	1.081776
C14	C17	1.384294
C15	H31	1.089055
C15	H30	1.090088
C15	H29	1.090676
C16	H32	1.081445
C16	C18	1.384768
C17	H33	1.081183
C17	C18	1.384911

Solvation input


CPCM Dielectric	-0.01445366Eh
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	-2637.01041073	Eh
Nuclear Repulsion	2136.99418810	Eh
Electronic Energy	-4774.00459883	Eh
One Electron Energy	-7886.38390278	Eh
Two Electron Energy	3112.37930396	Eh
Potential Energy	-5268.02428273	Eh
Kinetic Energy	2631.01387200	Eh
Virial Ratio	2.00227917
Dispersion correction	-0.018123563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.32939	-37.16021	1.16919
y	-13.19276	12.45998	-0.73277
z	-1.33838	0.93738	-0.40099
μ [Debye]			3.65237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01041073	Eh
Final Single Point Energy	-2637.02853429
CPCM Dielectric	-0.01445366	Eh
Nuclear Repulsion	2136.9941881	Eh
Dispersion correction	-0.018123563	Eh

Report data

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