Ethoprophos_CONF912_water

Title:	Ethoprophos_CONF912_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383803
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF912_water
S	1.881698	-0.288575	0.851182
S	-1.027254	1.168810	1.152771
P	0.020071	-0.156067	-0.050717
O	-0.606880	-1.582556	0.311801
O	0.005465	0.204083	-1.495694
C	2.601138	1.329698	0.365472
C	-2.323901	1.736764	-0.009225
C	3.273793	1.335419	-0.993919
C	-3.385291	0.696915	-0.315717
C	4.463326	0.396812	-1.092735
C	-4.488189	1.284869	-1.183649
C	-0.286777	-2.760099	-0.469872
C	-1.493541	-3.660348	-0.484688
H	3.320726	1.549942	1.155389
H	1.817442	2.085325	0.432973
H	-1.842612	2.108201	-0.913305
H	-2.762184	2.597458	0.499542
H	2.544249	1.108797	-1.772346
H	3.604103	2.362305	-1.173683
H	-2.936122	-0.157133	-0.827431
H	-3.805948	0.319390	0.618143
H	4.168085	-0.645302	-0.962891
H	5.213126	0.627571	-0.334047
H	4.943096	0.480840	-2.067897
H	-5.247775	0.535779	-1.406994
H	-4.095197	1.650286	-2.133468
H	-4.983233	2.119772	-0.685402
H	0.569120	-3.253997	-0.007748
H	-0.007161	-2.474761	-1.485037
H	-1.260358	-4.559271	-1.055360
H	-1.779142	-3.968221	0.520993
H	-2.346134	-3.173554	-0.958232

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	2.072833
S1	C6	1.836387
S2	C7	1.831420
S2	P3	2.073782
P3	O5	1.489255
P3	O4	1.599799
O4	C12	1.449167
C6	H14	1.091001
C6	H15	1.090737
C6	C8	1.516721
C7	C9	1.517159
C7	H17	1.091664
C7	H16	1.089479
C8	H19	1.093579
C8	H18	1.090661
C8	C10	1.518465
C9	C11	1.521637
C9	H21	1.091591
C9	H20	1.092246
C10	H24	1.090037
C10	H22	1.090884
C10	H23	1.091356
C11	H27	1.091046
C11	H26	1.090930
C11	H25	1.089949
C12	H28	1.090896
C12	H29	1.090946
C12	C13	1.505638
C13	H31	1.089839
C13	H32	1.090012
C13	H30	1.090002

Solvation input


CPCM Dielectric	-0.02338987Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68261956	Eh
Nuclear Repulsion	1275.14390173	Eh
Electronic Energy	-2879.82652128	Eh
One Electron Energy	-4744.74957444	Eh
Two Electron Energy	1864.92305316	Eh
Potential Energy	-3205.00608749	Eh
Kinetic Energy	1600.32346794	Eh
Virial Ratio	2.00272392
Dispersion correction	-0.013008779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20132	4.11244	-0.08888
y	-0.89683	0.91266	0.01582
z	-10.47278	10.70351	0.23072
μ [Debye]			0.62974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68261956	Eh
Final Single Point Energy	-1604.69562834
CPCM Dielectric	-0.02338987	Eh
Nuclear Repulsion	1275.14390173	Eh
Dispersion correction	-0.013008779	Eh

Report data

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