Ethoprophos_CONF687_water

Title:	Ethoprophos_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383825
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_CONF687_water
S	2.003338	-0.671061	0.428105
S	-0.892192	0.705332	1.135124
P	-0.004941	-0.702446	-0.095208
O	-0.509964	-2.083721	0.537816
O	-0.264259	-0.530667	-1.551016
C	2.650327	0.504169	-0.823899
C	-2.517103	0.898417	0.298030
C	2.197699	1.942803	-0.654401
C	-2.515723	1.949650	-0.796813
C	2.575631	2.558078	0.680983
C	-2.218837	3.352791	-0.297678
C	-0.247986	-3.329721	-0.150916
C	-1.414348	-3.721778	-1.022031
H	2.400144	0.116800	-1.809996
H	3.733007	0.424601	-0.710913
H	-3.204345	1.172704	1.100069
H	-2.839052	-0.074137	-0.073438
H	2.663542	2.509664	-1.465066
H	1.119950	2.020954	-0.815166
H	-1.809395	1.668992	-1.579007
H	-3.507964	1.927354	-1.256316
H	2.278083	3.606035	0.721049
H	3.653598	2.512355	0.845726
H	2.089654	2.047962	1.513260
H	-1.221059	3.424774	0.138046
H	-2.937692	3.663061	0.462562
H	-2.269604	4.073558	-1.113821
H	-0.081166	-4.063697	0.635804
H	0.674106	-3.260145	-0.733305
H	-1.220176	-4.701643	-1.458560
H	-2.335900	-3.790912	-0.444009
H	-1.565148	-3.015727	-1.837602

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	1.835013
S1	P3	2.075578
S2	C7	1.838027
S2	P3	2.069485
P3	O5	1.488667
P3	O4	1.601152
O4	C12	1.447584
C6	C8	1.517653
C6	H14	1.088592
C6	H15	1.091464
C7	H16	1.091239
C7	H17	1.089725
C7	C9	1.517819
C8	C10	1.518106
C8	H18	1.093398
C8	H19	1.092472
C9	C11	1.518579
C9	H21	1.093701
C9	H20	1.090640
C10	H22	1.090116
C10	H23	1.091441
C10	H24	1.090448
C11	H25	1.091145
C11	H26	1.091323
C11	H27	1.090033
C12	H28	1.088797
C12	H29	1.092827
C12	C13	1.507631
C13	H30	1.090136
C13	H32	1.089222
C13	H31	1.090022

Solvation input


CPCM Dielectric	-0.02265132Eh
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	-1604.68088817	Eh
Nuclear Repulsion	1305.05766496	Eh
Electronic Energy	-2909.73855313	Eh
One Electron Energy	-4804.65294629	Eh
Two Electron Energy	1894.91439316	Eh
Potential Energy	-3205.01803364	Eh
Kinetic Energy	1600.33714547	Eh
Virial Ratio	2.00271427
Dispersion correction	-0.014549102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20148	4.15463	-0.04685
y	10.37253	-10.38907	-0.01654
z	-6.65597	6.68903	0.03305
μ [Debye]			0.15168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68088817	Eh
Final Single Point Energy	-1604.69543727
CPCM Dielectric	-0.02265132	Eh
Nuclear Repulsion	1305.05766496	Eh
Dispersion correction	-0.014549102	Eh

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