Ethion_CONF86_water

Title:	Ethion_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384056
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF86_water
S	-1.851094	0.113792	2.096807
S	0.609210	1.637747	1.015772
S	-3.972542	-1.560939	0.271634
S	2.546270	-1.123372	0.367177
P	-2.235446	-0.741739	0.228361
P	1.832327	0.542369	-0.290114
O	-1.999021	0.395433	-0.865662
O	-0.970451	-1.630750	-0.151741
O	0.941168	0.478981	-1.612124
O	2.899093	1.665846	-0.692673
C	-0.052522	0.361812	2.121552
C	-2.804671	1.586275	-0.891562
C	-0.891750	-3.045041	0.118529
C	1.183910	-0.487626	-2.657480
C	4.186856	1.788293	-0.053915
C	-2.268889	2.490536	-1.970607
C	-0.745024	-3.364606	1.585140
C	2.445234	-0.201591	-3.433414
C	4.108488	2.305619	1.361181
H	0.155829	0.686621	3.140558
H	0.479643	-0.576950	1.969969
H	-3.844200	1.313669	-1.086357
H	-2.759492	2.079179	0.082588
H	-1.769992	-3.536754	-0.303081
H	-0.018055	-3.376690	-0.438884
H	1.210121	-1.488853	-2.223492
H	0.306284	-0.421479	-3.297595
H	4.694175	0.822950	-0.089023
H	4.738674	2.480802	-0.686771
H	-2.872929	3.396579	-2.005780
H	-1.237324	2.781163	-1.771929
H	-2.317696	2.018054	-2.951584
H	0.124976	-2.873638	2.020906
H	-1.630100	-3.090448	2.159275
H	-0.605926	-4.440913	1.690969
H	3.341316	-0.337567	-2.827246
H	2.507217	-0.899409	-4.268902
H	2.447281	0.808762	-3.841303
H	3.576103	3.254328	1.417010
H	3.629715	1.596195	2.035266
H	5.123719	2.470127	1.723509

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	C11	1.815761
S1	P5	2.090634
S2	P6	2.097905
S2	C11	1.813463
S3	P5	1.921058
S4	P6	1.927807
P5	O8	1.592178
P5	O7	1.595601
P6	O9	1.595585
P6	O10	1.600701
O7	C12	1.438001
O8	C13	1.442033
O9	C14	1.444307
O10	C15	1.442685
C11	H20	1.089626
C11	H21	1.089702
C12	H22	1.092190
C12	H23	1.092686
C12	C16	1.506349
C13	H25	1.088138
C13	H24	1.091259
C13	C17	1.508177
C14	H26	1.091553
C14	C18	1.508253
C14	H27	1.088278
C15	H28	1.091097
C15	H29	1.088383
C15	C19	1.508729
C16	H31	1.089983
C16	H30	1.089502
C16	H32	1.089925
C17	H35	1.090406
C17	H34	1.090024
C17	H33	1.089881
C18	H38	1.089583
C18	H36	1.090363
C18	H37	1.090336
C19	H41	1.090430
C19	H39	1.089311
C19	H40	1.089448

Solvation input


CPCM Dielectric	-0.02581994Eh
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	-2932.91168815	Eh
Nuclear Repulsion	2815.92082035	Eh
Electronic Energy	-5748.83250850	Eh
One Electron Energy	-9655.12561265	Eh
Two Electron Energy	3906.29310415	Eh
Potential Energy	-5858.68622197	Eh
Kinetic Energy	2925.77453382	Eh
Virial Ratio	2.00243941
Dispersion correction	-0.026425026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.11247	-13.06859	2.04388
y	2.79881	-2.07906	0.71974
z	-9.53755	9.30402	-0.23353
μ [Debye]			5.53972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91168815	Eh
Final Single Point Energy	-2932.93811317
CPCM Dielectric	-0.02581994	Eh
Nuclear Repulsion	2815.92082035	Eh
Dispersion correction	-0.026425026	Eh

Report data

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