Ethoprophos_CONF786_octanol

Title:	Ethoprophos_CONF786_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383895
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_CONF786_octanol
S	0.758067	0.785100	0.892564
S	-2.362967	-0.189943	0.086784
P	-0.355807	-0.493648	-0.335654
O	-0.258349	-1.938501	0.343248
O	0.021527	-0.363454	-1.767317
C	2.035541	1.404927	-0.263952
C	-2.729372	1.167148	-1.088958
C	3.177482	0.440863	-0.528526
C	-2.153958	2.523497	-0.723220
C	3.995590	0.100259	0.705071
C	-2.611141	3.047297	0.626812
C	0.990934	-2.638967	0.505011
C	1.363437	-3.416691	-0.732717
H	2.401462	2.313257	0.219402
H	1.543940	1.711331	-1.185995
H	-3.820473	1.203554	-1.100902
H	-2.412432	0.850502	-2.081893
H	2.794902	-0.468966	-0.997466
H	3.823242	0.914764	-1.274175
H	-1.062718	2.493057	-0.765366
H	-2.466132	3.214919	-1.511575
H	4.822142	-0.564330	0.451636
H	3.395933	-0.399737	1.467692
H	4.420819	0.998223	1.158040
H	-2.218054	4.048300	0.807168
H	-2.271791	2.409166	1.444292
H	-3.700791	3.105800	0.680772
H	0.835260	-3.306898	1.351235
H	1.781506	-1.938060	0.785794
H	2.265641	-3.995147	-0.529221
H	0.575955	-4.116261	-1.015260
H	1.570099	-2.765573	-1.581720

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	P3	2.093903
S1	C6	1.831299
S2	P3	2.073495
S2	C7	1.832571
P3	O4	1.599377
P3	O5	1.486267
O4	C12	1.441363
C6	H14	1.092059
C6	C8	1.517711
C6	H15	1.088907
C7	H16	1.091774
C7	H17	1.089328
C7	C9	1.518074
C8	H19	1.094340
C8	C10	1.518905
C8	H18	1.092731
C9	C11	1.518542
C9	H20	1.092478
C9	H21	1.094084
C10	H23	1.091410
C10	H24	1.091943
C10	H22	1.090457
C11	H26	1.091166
C11	H27	1.092553
C11	H25	1.090437
C12	H28	1.089248
C12	H29	1.093213
C12	C13	1.508504
C13	H30	1.090868
C13	H32	1.089711
C13	H31	1.090576

Solvation input


CPCM Dielectric	-0.01931026Eh
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	-1604.68920589	Eh
Nuclear Repulsion	1307.40629930	Eh
Electronic Energy	-2912.09550520	Eh
One Electron Energy	-4808.90615576	Eh
Two Electron Energy	1896.81065056	Eh
Potential Energy	-3205.00321660	Eh
Kinetic Energy	1600.31401071	Eh
Virial Ratio	2.00273396
Dispersion correction	-0.015116689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23038	-11.31381	0.91657
y	5.44600	-4.92691	0.51908
z	-1.55968	1.94702	0.38735
μ [Debye]			2.85269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68920589	Eh
Final Single Point Energy	-1604.70432258
CPCM Dielectric	-0.01931026	Eh
Nuclear Repulsion	1307.4062993	Eh
Dispersion correction	-0.015116689	Eh

Report data

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