Ethoprophos_CONF1152_octanol

Title:	Ethoprophos_CONF1152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383940
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_CONF1152_octanol
S	1.171233	0.538070	1.238091
S	-1.981249	-0.044703	0.592297
P	-0.063965	-0.519523	-0.042079
O	0.091471	-2.029585	0.466796
O	0.192289	-0.301306	-1.490191
C	2.794324	0.224719	0.434810
C	-2.197308	1.578114	-0.235924
C	3.147641	1.242044	-0.633693
C	-3.659206	1.988796	-0.161641
C	4.492572	0.922267	-1.269924
C	-3.865299	3.354671	-0.799670
C	-0.229527	-3.132382	-0.412817
C	0.988648	-3.591200	-1.174585
H	2.803262	-0.794070	0.043788
H	3.514626	0.248758	1.253940
H	-1.876630	1.487221	-1.272856
H	-1.562526	2.311642	0.261395
H	2.371698	1.256587	-1.399738
H	3.172041	2.239484	-0.189782
H	-4.273757	1.243893	-0.671937
H	-3.990923	2.014789	0.879177
H	5.295292	0.910283	-0.530190
H	4.752832	1.664721	-2.025209
H	4.478022	-0.053242	-1.759495
H	-3.296325	4.126549	-0.279692
H	-4.916175	3.643257	-0.769133
H	-3.552044	3.357755	-1.845096
H	-1.041232	-2.861914	-1.091898
H	-0.601271	-3.920299	0.240717
H	1.804032	-3.851470	-0.499099
H	0.737990	-4.482156	-1.751775
H	1.341644	-2.831129	-1.870713

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	1.837899
S1	P3	2.069554
S2	C7	1.834712
S2	P3	2.074576
P3	O5	1.486712
P3	O4	1.601063
O4	C12	1.446693
C6	H15	1.091048
C6	H14	1.091288
C6	C8	1.517064
C7	C9	1.520304
C7	H17	1.090109
C7	H16	1.089185
C8	H19	1.092034
C8	C10	1.521804
C8	H18	1.090470
C9	H21	1.092709
C9	C11	1.521568
C9	H20	1.092225
C10	H23	1.090609
C10	H22	1.091654
C10	H24	1.091563
C11	H25	1.090827
C11	H27	1.091354
C11	H26	1.090209
C12	H28	1.092323
C12	H29	1.089088
C12	C13	1.508229
C13	H30	1.090354
C13	H32	1.089453
C13	H31	1.090771

Solvation input


CPCM Dielectric	-0.01903751Eh
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	-1604.69214367	Eh
Nuclear Repulsion	1258.74908005	Eh
Electronic Energy	-2863.44122371	Eh
One Electron Energy	-4711.71733036	Eh
Two Electron Energy	1848.27610664	Eh
Potential Energy	-3205.00204652	Eh
Kinetic Energy	1600.30990285	Eh
Virial Ratio	2.00273837
Dispersion correction	-0.012474347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96330	-4.80696	0.15634
y	5.82446	-5.91356	-0.08910
z	-10.85039	10.95549	0.10510
μ [Debye]			0.52969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69214367	Eh
Final Single Point Energy	-1604.70461801
CPCM Dielectric	-0.01903751	Eh
Nuclear Repulsion	1258.74908005	Eh
Dispersion correction	-0.012474347	Eh

Report data

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