Prothiofos_CONF17_octanol

Title:	Prothiofos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394239
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_CONF17_octanol
Cl	-0.426759	1.354640	-2.234170
Cl	-4.749883	-1.259459	-0.408775
S	2.013568	-0.834955	-0.684634
S	1.840294	-0.273670	2.683230
P	1.777641	0.477953	0.920420
O	0.413329	1.323489	0.563486
O	2.850815	1.626318	0.706320
C	1.827558	-2.484446	0.087824
C	0.389215	-2.932835	0.256639
C	-0.379946	-3.049333	-1.047686
C	-0.783788	0.704323	0.356530
C	3.052363	2.347394	-0.531948
C	-1.303963	0.649986	-0.932182
C	-1.509213	0.169820	1.409760
C	2.455482	3.728804	-0.457020
C	-2.529459	0.051658	-1.175465
C	-2.732806	-0.436182	1.180999
C	-3.227342	-0.495990	-0.111491
H	2.369943	-2.483227	1.032345
H	2.366121	-3.143187	-0.596912
H	0.420955	-3.908596	0.750894
H	-0.126554	-2.260828	0.945336
H	0.082273	-3.779365	-1.715225
H	-1.405335	-3.373007	-0.866387
H	-0.426110	-2.098503	-1.579686
H	4.132330	2.394668	-0.663784
H	2.646978	1.792214	-1.381237
H	-1.119502	0.233413	2.416543
H	2.839359	4.282546	0.399735
H	2.731744	4.278133	-1.357924
H	1.368428	3.705798	-0.401472
H	-2.925043	0.011618	-2.181030
H	-3.289346	-0.853833	2.008406

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	1.720813
Cl2	C18	1.728986
S3	C8	1.830877
S3	P5	2.087004
S4	P5	1.917384
P5	O7	1.586280
P5	O6	1.644287
O6	C11	1.363557
O7	C12	1.447024
C8	C9	1.516041
C8	H20	1.092178
C8	H19	1.089175
C9	H21	1.094260
C9	H22	1.091748
C9	C10	1.518698
C10	H23	1.091880
C10	H25	1.090520
C10	H24	1.090439
C11	C13	1.390796
C11	C14	1.386084
C12	C15	1.506710
C12	H26	1.089011
C12	H27	1.092636
C13	C16	1.385288
C14	C17	1.384467
C14	H28	1.081448
C15	H29	1.089964
C15	H31	1.088715
C15	H30	1.090739
C16	H32	1.081319
C16	C18	1.385280
C17	C18	1.385162
C17	H33	1.081097

Solvation input


CPCM Dielectric	-0.01477935Eh
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	-2637.00862486	Eh
Nuclear Repulsion	2205.82929624	Eh
Electronic Energy	-4842.83792109	Eh
One Electron Energy	-8023.28909436	Eh
Two Electron Energy	3180.45117326	Eh
Potential Energy	-5268.02312766	Eh
Kinetic Energy	2631.01450280	Eh
Virial Ratio	2.00227826
Dispersion correction	-0.021482059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36214	-14.42506	-0.06291
y	-5.46892	5.15816	-0.31076
z	-0.44077	-0.72880	-1.16957
μ [Debye]			3.08012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00862486	Eh
Final Single Point Energy	-2637.03010692
CPCM Dielectric	-0.01477935	Eh
Nuclear Repulsion	2205.82929624	Eh
Dispersion correction	-0.021482059	Eh

Report data

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