Ethoprophos_CONF437_octanol

Title:	Ethoprophos_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383919
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_CONF437_octanol
S	1.938364	-0.872009	0.724319
S	-0.702444	1.061946	1.213648
P	0.040659	-0.441335	-0.011935
O	-0.789006	-1.725063	0.465522
O	0.002593	-0.120837	-1.463099
C	2.974366	0.210772	-0.329152
C	-1.946820	1.808408	0.095077
C	2.873594	1.688319	-0.000276
C	-3.178925	0.956408	-0.143349
C	3.805771	2.506094	-0.881131
C	-4.177677	1.682719	-1.032309
C	-0.628123	-2.995431	-0.204629
C	-1.671864	-3.180917	-1.277107
H	2.727956	0.008324	-1.371207
H	3.989075	-0.155977	-0.161238
H	-1.450686	2.075657	-0.838062
H	-2.212401	2.742647	0.594550
H	1.847372	2.034071	-0.139962
H	3.115007	1.844978	1.053538
H	-2.896917	0.012177	-0.614032
H	-3.639842	0.705125	0.814245
H	3.548982	2.401735	-1.936915
H	4.846407	2.199221	-0.760257
H	3.743931	3.565892	-0.631631
H	-5.066790	1.073328	-1.197835
H	-3.748067	1.909476	-2.009848
H	-4.501850	2.624278	-0.585258
H	-0.729634	-3.748085	0.576881
H	0.380394	-3.088257	-0.616519
H	-1.570843	-4.179568	-1.703694
H	-2.680469	-3.092558	-0.872641
H	-1.554600	-2.459253	-2.085191

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	1.831807
S1	P3	2.080585
S2	P3	2.077043
S2	C7	1.832179
P3	O5	1.486622
P3	O4	1.601333
O4	C12	1.445275
C6	C8	1.517056
C6	H14	1.089762
C6	H15	1.091941
C7	C9	1.516850
C7	H16	1.090101
C7	H17	1.092158
C8	H19	1.092404
C8	H18	1.091874
C8	C10	1.521057
C9	C11	1.521605
C9	H20	1.092082
C9	H21	1.092050
C10	H24	1.090526
C10	H23	1.091652
C10	H22	1.091564
C11	H26	1.091589
C11	H25	1.090540
C11	H27	1.091548
C12	H29	1.093333
C12	H28	1.089748
C12	C13	1.507982
C13	H30	1.090635
C13	H31	1.090268
C13	H32	1.089747

Solvation input


CPCM Dielectric	-0.01838951Eh
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	-1604.69218873	Eh
Nuclear Repulsion	1281.91022114	Eh
Electronic Energy	-2886.60240986	Eh
One Electron Energy	-4758.14478985	Eh
Two Electron Energy	1871.54237998	Eh
Potential Energy	-3205.00470477	Eh
Kinetic Energy	1600.31251605	Eh
Virial Ratio	2.00273676
Dispersion correction	-0.013484985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50397	5.48757	-0.01641
y	6.32588	-6.41583	-0.08995
z	-10.92940	10.94338	0.01398
μ [Debye]			0.23510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69218873	Eh
Final Single Point Energy	-1604.70567371
CPCM Dielectric	-0.01838951	Eh
Nuclear Repulsion	1281.91022114	Eh
Dispersion correction	-0.013484985	Eh

Report data

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