Ethoprophos_CONF671_water

Title:	Ethoprophos_CONF671_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383827
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_CONF671_water
S	1.583664	-0.057547	0.607786
S	-1.418707	0.149986	-0.967892
P	0.215068	-1.070195	-0.574096
O	-0.214683	-2.174267	0.498602
O	0.725835	-1.567916	-1.879113
C	2.069228	1.233378	-0.604940
C	-2.012725	0.608297	0.707356
C	2.959228	2.271646	0.057250
C	-1.484037	1.941122	1.202141
C	2.256778	3.118401	1.105274
C	-1.898884	3.125077	0.346795
C	-0.722497	-3.463395	0.078744
C	-2.076813	-3.383652	-0.581780
H	1.164683	1.701206	-0.998310
H	2.592624	0.744631	-1.424779
H	-1.773838	-0.200350	1.396933
H	-3.099647	0.631036	0.614544
H	3.842306	1.790136	0.482860
H	3.323727	2.917116	-0.745157
H	-1.862254	2.073295	2.219850
H	-0.397282	1.894757	1.284755
H	1.385259	3.621893	0.682580
H	2.927733	3.886130	1.490742
H	1.918038	2.526251	1.956397
H	-1.526423	4.058226	0.769809
H	-2.985468	3.203753	0.278660
H	-1.506067	3.048427	-0.668494
H	-0.775438	-4.045270	0.996527
H	0.007472	-3.940312	-0.576902
H	-2.036266	-2.890918	-1.552845
H	-2.443102	-4.397791	-0.743535
H	-2.799811	-2.861640	0.044824

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	2.072524
S1	C6	1.836563
S2	C7	1.835582
S2	P3	2.076810
P3	O4	1.598231
P3	O5	1.487171
O4	C12	1.447759
C6	H14	1.091698
C6	H15	1.088555
C6	C8	1.519406
C7	H17	1.091114
C7	C9	1.516821
C7	H16	1.089263
C8	H19	1.092405
C8	H18	1.092164
C8	C10	1.519468
C9	H21	1.090876
C9	H20	1.093732
C9	C11	1.518376
C10	H22	1.091659
C10	H23	1.090034
C10	H24	1.090778
C11	H27	1.091326
C11	H26	1.091557
C11	H25	1.090154
C12	H28	1.087983
C12	C13	1.508914
C12	H29	1.090952
C13	H32	1.089888
C13	H30	1.089678
C13	H31	1.090326

Solvation input


CPCM Dielectric	-0.02655300Eh
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	-1604.68035096	Eh
Nuclear Repulsion	1306.27801710	Eh
Electronic Energy	-2910.95836806	Eh
One Electron Energy	-4806.45443313	Eh
Two Electron Energy	1895.49606506	Eh
Potential Energy	-3205.01672503	Eh
Kinetic Energy	1600.33637407	Eh
Virial Ratio	2.00271441
Dispersion correction	-0.015248620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34063	3.37908	-0.96156
y	14.55543	-13.62886	0.92657
z	6.93381	-5.34271	1.59110
μ [Debye]			5.27981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68035096	Eh
Final Single Point Energy	-1604.69559958
CPCM Dielectric	-0.026553	Eh
Nuclear Repulsion	1306.2780171	Eh
Dispersion correction	-0.015248620	Eh

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