Ethoprophos_CONF501_gas

Title:	Ethoprophos_CONF501_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384020
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_CONF501_gas
S	1.914433	-0.502344	0.673263
S	-1.227921	0.200517	1.179113
P	0.088465	-0.435153	-0.323197
O	-0.184403	-1.990274	-0.577213
O	-0.008194	0.358631	-1.562811
C	2.170730	1.280408	1.005937
C	-2.497483	1.048995	0.168557
C	2.580871	2.100765	-0.206280
C	-2.158705	2.502258	-0.108867
C	3.860549	1.623354	-0.872447
C	-3.270369	3.190321	-0.889773
C	-0.286901	-2.969470	0.458104
C	-0.862017	-4.231868	-0.137220
H	2.953788	1.292203	1.766672
H	1.264157	1.671991	1.470018
H	-3.415795	0.963613	0.752819
H	-2.649817	0.493466	-0.756310
H	1.767254	2.115705	-0.931394
H	2.706731	3.131257	0.139720
H	-1.988553	3.021420	0.837125
H	-1.225787	2.547719	-0.670825
H	3.742351	0.620961	-1.282424
H	4.695091	1.601016	-0.169084
H	4.138001	2.284237	-1.693024
H	-3.023582	4.234260	-1.081760
H	-4.216241	3.171265	-0.345730
H	-3.432710	2.709480	-1.855257
H	-0.927987	-2.596827	1.262334
H	0.702786	-3.159573	0.882540
H	-0.935169	-4.998048	0.634719
H	-1.860303	-4.060566	-0.538299
H	-0.230997	-4.618051	-0.936714

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	2.081251
S1	C6	1.831547
S2	C7	1.831100
S2	P3	2.096159
P3	O5	1.475154
P3	O4	1.599182
O4	C12	1.428710
C6	H14	1.091804
C6	C8	1.520089
C6	H15	1.091138
C7	C9	1.517797
C7	H17	1.089586
C7	H16	1.091764
C8	H19	1.094290
C8	C10	1.519630
C8	H18	1.089948
C9	H21	1.090046
C9	H20	1.092420
C9	C11	1.522840
C10	H24	1.089538
C10	H23	1.091640
C10	H22	1.089424
C11	H25	1.089758
C11	H27	1.090744
C11	H26	1.091339
C12	C13	1.509575
C12	H28	1.093910
C12	H29	1.093511
C13	H32	1.089272
C13	H30	1.090079
C13	H31	1.089396

Total SCF energy

	Value	Units
Total Energy	-1604.67151390	Eh
Nuclear Repulsion	1284.72965097	Eh
Electronic Energy	-2889.40116487	Eh
One Electron Energy	-4762.97522181	Eh
Two Electron Energy	1873.57405695	Eh
Potential Energy	-3205.01906317	Eh
Kinetic Energy	1600.34754927	Eh
Virial Ratio	2.00270189
Dispersion correction	-0.013116098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90589	2.61432	-0.29158
y	9.04975	-9.08083	-0.03108
z	-2.54742	3.54094	0.99352
μ [Debye]			2.63303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6715139	Eh
Final Single Point Energy	-1604.68463
Nuclear Repulsion	1284.72965097	Eh
Dispersion correction	-0.013116098	Eh

Report data

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