Ethoprophos_CONF684_gas

Title:	Ethoprophos_CONF684_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384004
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_CONF684_gas
S	0.966128	0.886368	1.222283
S	-2.061352	-0.262392	0.571778
P	-0.110442	-0.210310	-0.178218
O	0.409696	-1.703388	0.116505
O	0.008735	0.252786	-1.579474
C	2.428099	1.302775	0.204385
C	-2.978912	0.707985	-0.682969
C	3.398223	0.151870	0.001669
C	-3.201955	2.162182	-0.306115
C	4.638579	0.601059	-0.759118
C	-1.931136	2.993633	-0.257053
C	-0.072820	-2.790170	-0.683164
C	0.629619	-4.049495	-0.236874
H	2.903793	2.119771	0.750663
H	2.078470	1.706309	-0.745844
H	-3.930612	0.184226	-0.780459
H	-2.453719	0.616526	-1.633320
H	3.677878	-0.262494	0.972246
H	2.903298	-0.651825	-0.545581
H	-3.885925	2.580245	-1.051665
H	-3.725290	2.217018	0.651518
H	5.326810	-0.230260	-0.909636
H	5.178892	1.381153	-0.220390
H	4.380479	0.996169	-1.742492
H	-1.268747	2.667587	0.544881
H	-2.164345	4.043797	-0.082085
H	-1.374575	2.922930	-1.192161
H	0.123224	-2.588745	-1.738624
H	-1.155063	-2.882920	-0.555093
H	1.706990	-3.974042	-0.380022
H	0.436613	-4.260108	0.814404
H	0.270914	-4.896218	-0.822121

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	1.829445
S1	P3	2.079209
S2	C7	1.832468
S2	P3	2.090755
P3	O5	1.480601
P3	O4	1.608318
O4	C12	1.432965
C6	C8	1.518821
C6	H14	1.091873
C6	H15	1.089961
C7	C9	1.518702
C7	H17	1.089660
C7	H16	1.090670
C8	C10	1.522843
C8	H18	1.091753
C8	H19	1.091036
C9	C11	1.519440
C9	H20	1.094731
C9	H21	1.092679
C10	H23	1.091198
C10	H24	1.090758
C10	H22	1.089683
C11	H26	1.089883
C11	H25	1.090029
C11	H27	1.090498
C12	H29	1.093734
C12	H28	1.092246
C12	C13	1.509468
C13	H32	1.090011
C13	H31	1.089401
C13	H30	1.089455

Total SCF energy

	Value	Units
Total Energy	-1604.67207468	Eh
Nuclear Repulsion	1287.06464354	Eh
Electronic Energy	-2891.73671822	Eh
One Electron Energy	-4767.84752634	Eh
Two Electron Energy	1876.11080812	Eh
Potential Energy	-3205.02274940	Eh
Kinetic Energy	1600.35067472	Eh
Virial Ratio	2.00270028
Dispersion correction	-0.013645919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75573	-7.74973	0.00600
y	1.38746	-1.71409	-0.32663
z	-7.15121	7.03906	-0.11215
μ [Debye]			0.87793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67207468	Eh
Final Single Point Energy	-1604.6857206
Nuclear Repulsion	1287.06464354	Eh
Dispersion correction	-0.013645919	Eh

Report data

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