Ethoprophos_CONF1094_octanol

Title:	Ethoprophos_CONF1094_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383948
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1094_octanol
S	1.336468	0.462253	1.298738
S	-1.866017	-0.020218	1.102589
P	-0.091535	-0.477513	0.129862
O	0.096642	-2.023681	0.498055
O	-0.045815	-0.150917	-1.320535
C	2.823380	0.197078	0.254471
C	-2.201768	1.651986	0.425057
C	3.037477	1.282546	-0.783378
C	-3.031098	1.630318	-0.844505
C	4.292370	1.014306	-1.599855
C	-3.340977	3.042913	-1.316770
C	-0.432951	-3.053484	-0.368131
C	0.615021	-3.527534	-1.341517
H	2.765878	-0.794774	-0.198242
H	3.651569	0.168287	0.965344
H	-1.254564	2.174628	0.282049
H	-2.728716	2.171431	1.227022
H	2.170655	1.338115	-1.442800
H	3.116701	2.250677	-0.283871
H	-2.497372	1.085685	-1.624496
H	-3.961501	1.088284	-0.661200
H	5.179649	0.963522	-0.966460
H	4.456172	1.804008	-2.333531
H	4.218735	0.070757	-2.143380
H	-3.891147	3.605690	-0.560513
H	-3.950253	3.025234	-2.220713
H	-2.429619	3.598193	-1.545114
H	-1.326358	-2.700372	-0.888637
H	-0.740885	-3.857353	0.299126
H	0.901127	-2.742664	-2.040732
H	1.508901	-3.875874	-0.823006
H	0.218581	-4.362906	-1.919323

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.836224
S1	P3	2.070899
S2	P3	2.074633
S2	C7	1.835223
P3	O4	1.600504
P3	O5	1.487416
O4	C12	1.446112
C6	C8	1.516974
C6	H14	1.091799
C6	H15	1.091818
C7	C9	1.516590
C7	H16	1.091238
C7	H17	1.091167
C8	H19	1.092273
C8	C10	1.520968
C8	H18	1.090553
C9	C11	1.521343
C9	H21	1.092269
C9	H20	1.090814
C10	H22	1.091344
C10	H23	1.090294
C10	H24	1.091387
C11	H25	1.091480
C11	H27	1.091352
C11	H26	1.090249
C12	H29	1.089156
C12	H28	1.092607
C12	C13	1.506801
C13	H31	1.090512
C13	H30	1.089394
C13	H32	1.090354

Solvation input


CPCM Dielectric	-0.01878191Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69256098	Eh
Nuclear Repulsion	1271.63154245	Eh
Electronic Energy	-2876.32410343	Eh
One Electron Energy	-4737.55307126	Eh
Two Electron Energy	1861.22896783	Eh
Potential Energy	-3205.00699335	Eh
Kinetic Energy	1600.31443236	Eh
Virial Ratio	2.00273579
Dispersion correction	-0.013001782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64040	-4.45743	0.18297
y	5.32506	-5.48077	-0.15571
z	-14.90825	14.92418	0.01593
μ [Debye]			0.61204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69256098	Eh
Final Single Point Energy	-1604.70556277
CPCM Dielectric	-0.01878191	Eh
Nuclear Repulsion	1271.63154245	Eh
Dispersion correction	-0.013001782	Eh

Report data

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