Ethoprophos_CONF1045_octanol

Title:	Ethoprophos_CONF1045_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383958
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_CONF1045_octanol
S	1.798291	-0.160033	0.498222
S	-1.040505	1.467880	0.497508
P	-0.065254	-0.114050	-0.411136
O	-0.765886	-1.400685	0.235929
O	-0.059821	-0.058454	-1.896766
C	2.662777	1.173878	-0.427046
C	-2.401600	1.765519	-0.696671
C	4.127744	0.821433	-0.616819
C	-3.396782	0.630225	-0.862292
C	4.905698	0.680505	0.680951
C	-4.070318	0.184618	0.423279
C	-0.458387	-2.728158	-0.249339
C	-1.680269	-3.592812	-0.082799
H	2.550230	2.100768	0.134767
H	2.174705	1.297081	-1.392900
H	-1.957626	2.046379	-1.650742
H	-2.894332	2.653858	-0.296083
H	4.208274	-0.092328	-1.209656
H	4.566523	1.621630	-1.219042
H	-4.153359	0.987789	-1.566823
H	-2.916785	-0.219002	-1.352975
H	4.835172	1.585818	1.286475
H	5.961916	0.497982	0.480721
H	4.547757	-0.153629	1.288230
H	-4.820743	-0.579577	0.217905
H	-4.574001	1.017081	0.918288
H	-3.357678	-0.239832	1.130856
H	0.381307	-3.119911	0.327674
H	-0.157753	-2.688079	-1.298037
H	-2.515610	-3.223415	-0.678239
H	-1.450303	-4.604208	-0.419600
H	-1.992638	-3.651867	0.960161

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	2.074089
S1	C6	1.839232
S2	C7	1.835002
S2	P3	2.068635
P3	O5	1.486680
P3	O4	1.601564
O4	C12	1.446453
C6	H14	1.089691
C6	C8	1.518670
C6	H15	1.089159
C7	H17	1.091971
C7	C9	1.518786
C7	H16	1.089150
C8	H19	1.093396
C8	C10	1.519632
C8	H18	1.092200
C9	C11	1.518193
C9	H20	1.093903
C9	H21	1.091949
C10	H23	1.090414
C10	H22	1.091432
C10	H24	1.092103
C11	H26	1.091662
C11	H25	1.090555
C11	H27	1.090265
C12	H28	1.091559
C12	H29	1.091675
C12	C13	1.506107
C13	H31	1.090523
C13	H30	1.090320
C13	H32	1.090334

Solvation input


CPCM Dielectric	-0.01926682Eh
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	-1604.69138050	Eh
Nuclear Repulsion	1277.73075517	Eh
Electronic Energy	-2882.42213566	Eh
One Electron Energy	-4749.77167358	Eh
Two Electron Energy	1867.34953792	Eh
Potential Energy	-3205.00659497	Eh
Kinetic Energy	1600.31521448	Eh
Virial Ratio	2.00273457
Dispersion correction	-0.013299730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70551	1.69562	-0.00989
y	-4.24943	4.19159	-0.05784
z	-1.40291	1.59159	0.18868
μ [Debye]			0.50224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6913805	Eh
Final Single Point Energy	-1604.70468023
CPCM Dielectric	-0.01926682	Eh
Nuclear Repulsion	1277.73075517	Eh
Dispersion correction	-0.013299730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License