Ethoprophos_CONF527_water

Title:	Ethoprophos_CONF527_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383837
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_CONF527_water
S	1.999394	-0.358753	0.078844
S	-0.861533	0.958803	0.927931
P	0.055545	-0.119833	-0.593079
O	-0.505257	-1.613932	-0.582222
O	-0.117300	0.487198	-1.937643
C	2.594760	1.381282	-0.050439
C	-2.373474	1.538937	0.072660
C	4.028791	1.408111	-0.546359
C	-3.354691	0.436819	-0.285025
C	5.015099	0.710788	0.376029
C	-4.629828	1.019139	-0.877183
C	-0.556159	-2.451009	0.591355
C	-1.769977	-3.338694	0.500036
H	2.507106	1.837689	0.934509
H	1.947554	1.922805	-0.738876
H	-2.074503	2.115386	-0.802472
H	-2.818914	2.237192	0.783735
H	4.075604	0.979165	-1.549142
H	4.303945	2.461458	-0.644907
H	-2.903986	-0.247283	-1.005934
H	-3.586970	-0.149619	0.606394
H	4.969144	1.119957	1.386691
H	6.035646	0.835181	0.014109
H	4.827577	-0.362766	0.442888
H	-4.420435	1.596897	-1.778834
H	-5.134241	1.677734	-0.168797
H	-5.327288	0.226605	-1.148653
H	-0.601625	-1.837633	1.493999
H	0.360915	-3.041002	0.628322
H	-2.690917	-2.755330	0.500560
H	-1.748358	-3.960874	-0.394461
H	-1.790985	-4.000299	1.366034

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	2.070534
S1	C6	1.843610
S2	C7	1.831396
S2	P3	2.077970
P3	O5	1.485333
P3	O4	1.595916
O4	C12	1.442419
C6	C8	1.517597
C6	H14	1.089088
C6	H15	1.089068
C7	C9	1.518351
C7	H17	1.091606
C7	H16	1.089740
C8	H18	1.091678
C8	H19	1.093143
C8	C10	1.519823
C9	C11	1.521750
C9	H20	1.091256
C9	H21	1.092012
C10	H23	1.089943
C10	H24	1.091858
C10	H22	1.091315
C11	H26	1.090867
C11	H25	1.091157
C11	H27	1.090072
C12	H29	1.091093
C12	H28	1.092274
C12	C13	1.506545
C13	H30	1.090158
C13	H31	1.089817
C13	H32	1.090007

Solvation input


CPCM Dielectric	-0.02744059Eh
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	-1604.68179442	Eh
Nuclear Repulsion	1272.67432957	Eh
Electronic Energy	-2877.35612398	Eh
One Electron Energy	-4739.43931278	Eh
Two Electron Energy	1862.08318880	Eh
Potential Energy	-3205.00912454	Eh
Kinetic Energy	1600.32733013	Eh
Virial Ratio	2.00272098
Dispersion correction	-0.013033709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71855	4.51349	-0.20506
y	0.22518	-0.19533	0.02985
z	2.42404	-0.52312	1.90092
μ [Debye]			4.86037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68179442	Eh
Final Single Point Energy	-1604.69482812
CPCM Dielectric	-0.02744059	Eh
Nuclear Repulsion	1272.67432957	Eh
Dispersion correction	-0.013033709	Eh

Report data

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