Ethion_CONF91_water

Title:	Ethion_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384054
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_CONF91_water
S	-0.846319	1.360106	0.716713
S	1.174371	-0.942693	0.814820
S	-2.734197	-1.446025	1.053611
S	3.443347	1.466755	1.604460
P	-2.251773	0.033061	-0.083054
P	2.757112	0.311433	0.230673
O	-3.396718	1.068593	-0.499613
O	-1.651993	-0.337657	-1.514589
O	3.731064	-0.781891	-0.407933
O	2.267600	1.146227	-1.034406
C	0.148864	0.235579	1.727541
C	-4.312179	1.604746	0.483962
C	-1.986530	-1.569804	-2.194353
C	4.874208	-1.334207	0.279918
C	1.735464	0.540807	-2.233742
C	-5.654118	0.924830	0.387224
C	-3.407322	-1.586019	-2.698609
C	4.486134	-2.384789	1.289293
C	0.899824	1.567914	-2.950670
H	0.773318	0.860929	2.367823
H	-0.503329	-0.354995	2.370752
H	-3.895956	1.506891	1.489993
H	-4.390620	2.669077	0.264077
H	-1.277280	-1.624944	-3.018177
H	-1.793306	-2.410455	-1.525662
H	5.491006	-1.758972	-0.509907
H	5.437307	-0.524872	0.747935
H	2.569953	0.210836	-2.853591
H	1.136234	-0.335169	-1.977174
H	-6.342648	1.397699	1.088817
H	-6.078229	1.018935	-0.613411
H	-5.586936	-0.132991	0.642791
H	-4.133176	-1.596876	-1.884584
H	-3.615180	-0.732231	-3.343675
H	-3.560050	-2.493321	-3.284131
H	3.925753	-1.964687	2.124763
H	3.894691	-3.179837	0.835173
H	5.393977	-2.833585	1.693356
H	0.492686	1.122605	-3.858463
H	0.065083	1.906435	-2.337667
H	1.492054	2.435419	-3.241886

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	P5	2.091884
S1	C11	1.810172
S2	P6	2.102172
S2	C11	1.809157
S3	P5	1.926768
S4	P6	1.921712
P5	O7	1.598983
P5	O8	1.595763
P6	O10	1.592774
P6	O9	1.597422
O7	C12	1.446703
O8	C13	1.446437
O9	C14	1.443943
O10	C15	1.445029
C11	H20	1.091314
C11	H21	1.089887
C12	C16	1.507463
C12	H22	1.093122
C12	H23	1.089634
C13	C17	1.507709
C13	H24	1.088468
C13	H25	1.091411
C14	H27	1.091395
C14	H26	1.088434
C14	C18	1.507701
C15	H28	1.090626
C15	C19	1.505732
C15	H29	1.091896
C16	H32	1.090327
C16	H30	1.090831
C16	H31	1.090870
C17	H33	1.090696
C17	H34	1.090078
C17	H35	1.090577
C18	H38	1.090350
C18	H36	1.090194
C18	H37	1.090014
C19	H40	1.089569
C19	H41	1.090004
C19	H39	1.090023

Solvation input


CPCM Dielectric	-0.02507179Eh
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	-2932.91501535	Eh
Nuclear Repulsion	2721.92368951	Eh
Electronic Energy	-5654.83870486	Eh
One Electron Energy	-9466.86724375	Eh
Two Electron Energy	3812.02853889	Eh
Potential Energy	-5858.66503015	Eh
Kinetic Energy	2925.75001480	Eh
Virial Ratio	2.00244894
Dispersion correction	-0.023161466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05075	10.28949	-0.76127
y	-7.25147	6.13676	-1.11471
z	-14.09685	12.64298	-1.45386
μ [Debye]			5.04265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91501535	Eh
Final Single Point Energy	-2932.93817682
CPCM Dielectric	-0.02507179	Eh
Nuclear Repulsion	2721.92368951	Eh
Dispersion correction	-0.023161466	Eh

Report data

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