Ethoprophos_CONF108_octanol

Title:	Ethoprophos_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383950
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_CONF108_octanol
S	1.763066	-0.368145	1.089450
S	-0.724420	0.955133	-0.833517
P	0.373889	-0.761983	-0.411391
O	-0.562781	-1.755575	0.422444
O	0.937682	-1.271059	-1.686689
C	3.155803	0.263244	0.075684
C	-1.317324	1.499594	0.810772
C	2.948104	1.615788	-0.579136
C	-2.609788	0.849729	1.270373
C	2.625133	2.737998	0.390168
C	-3.791854	1.109865	0.353502
C	-1.263016	-2.842777	-0.221944
C	-2.402483	-2.386107	-1.099745
H	3.408875	-0.500804	-0.658142
H	3.979837	0.306166	0.790465
H	-1.445021	2.578469	0.702899
H	-0.512023	1.350854	1.532308
H	3.877823	1.844038	-1.108233
H	2.175842	1.547047	-1.347319
H	-2.460481	-0.222281	1.403897
H	-2.825568	1.251723	2.264806
H	1.666894	2.581997	0.887504
H	2.570150	3.694369	-0.130452
H	3.389392	2.826576	1.164690
H	-4.696340	0.641261	0.742883
H	-3.623453	0.712362	-0.648534
H	-3.990268	2.179144	0.255795
H	-1.632197	-3.454412	0.599458
H	-0.550318	-3.444793	-0.788400
H	-2.059060	-1.817501	-1.963893
H	-2.924380	-3.267152	-1.475462
H	-3.123600	-1.782629	-0.548382

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	2.082653
S1	C6	1.834691
S2	C7	1.830754
S2	P3	2.081576
P3	O4	1.599955
P3	O5	1.484387
O4	C12	1.444844
C6	H15	1.091690
C6	H14	1.089181
C6	C8	1.517005
C7	H16	1.091748
C7	C9	1.517900
C7	H17	1.091443
C8	H18	1.093809
C8	H19	1.091430
C8	C10	1.517635
C9	H21	1.094101
C9	C11	1.518421
C9	H20	1.090563
C10	H23	1.090282
C10	H24	1.091706
C10	H22	1.090826
C11	H26	1.091075
C11	H27	1.091912
C11	H25	1.090551
C12	H28	1.088620
C12	C13	1.509128
C12	H29	1.091437
C13	H30	1.089956
C13	H32	1.090044
C13	H31	1.090770

Solvation input


CPCM Dielectric	-0.01983302Eh
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	-1604.68828675	Eh
Nuclear Repulsion	1317.42695527	Eh
Electronic Energy	-2922.11524202	Eh
One Electron Energy	-4828.85416957	Eh
Two Electron Energy	1906.73892755	Eh
Potential Energy	-3205.01372499	Eh
Kinetic Energy	1600.32543824	Eh
Virial Ratio	2.00272623
Dispersion correction	-0.015805816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29732	8.56699	-0.73033
y	8.04111	-7.45608	0.58504
z	2.68574	-1.42914	1.25661
μ [Debye]			3.98236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68828675	Eh
Final Single Point Energy	-1604.70409257
CPCM Dielectric	-0.01983302	Eh
Nuclear Repulsion	1317.42695527	Eh
Dispersion correction	-0.015805816	Eh

Report data

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