Ethion_CONF75_water

Title:	Ethion_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384059
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_CONF75_water
S	-0.698438	-1.303319	0.900464
S	0.397480	1.556947	0.697161
S	-3.628076	0.321209	1.469128
S	3.302340	-0.102054	1.354447
P	-2.561413	-0.639127	0.191451
P	2.245269	0.832374	0.041784
O	-2.283945	0.225986	-1.116329
O	-3.135656	-2.003856	-0.408099
O	1.830261	0.009611	-1.260759
O	2.886093	2.147539	-0.603104
C	-0.138883	0.189307	1.756737
C	-1.580096	-0.293815	-2.268246
C	-4.001129	-2.902718	0.318711
C	2.789485	-0.770424	-2.010263
C	3.778795	3.026586	0.114960
C	-1.058305	0.869185	-3.068901
C	-3.245627	-3.776740	1.287541
C	2.077342	-1.954888	-2.607701
C	3.074234	3.859765	1.156403
H	-0.940732	0.580275	2.384469
H	0.679478	-0.114766	2.410598
H	-0.762937	-0.941224	-1.945027
H	-2.274612	-0.893859	-2.857191
H	-4.773753	-2.324198	0.828025
H	-4.482122	-3.502571	-0.451572
H	3.216544	-0.129654	-2.782901
H	3.598117	-1.097719	-1.353434
H	4.580206	2.435234	0.560930
H	4.215301	3.659154	-0.655661
H	-0.531220	0.488564	-3.943778
H	-1.868196	1.507853	-3.421135
H	-0.361390	1.476282	-2.492830
H	-3.937015	-4.506242	1.710253
H	-2.443660	-4.325356	0.793599
H	-2.822838	-3.206045	2.114028
H	2.788498	-2.542036	-3.189020
H	1.662185	-2.599944	-1.833172
H	1.273245	-1.647332	-3.277104
H	2.245206	4.423945	0.729337
H	2.697774	3.257409	1.982906
H	3.786487	4.575003	1.568640

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	1.809485
S1	P5	2.101077
S2	C11	1.811305
S2	P6	2.090179
S3	P5	1.921581
S4	P6	1.927080
P5	O7	1.592387
P5	O8	1.597404
P6	O10	1.598810
P6	O9	1.595553
O7	C12	1.446551
O8	C13	1.444039
O9	C14	1.445794
O10	C15	1.444042
C11	H21	1.090738
C11	H20	1.090809
C12	H23	1.090533
C12	C16	1.505285
C12	H22	1.091493
C13	H24	1.091345
C13	H25	1.088354
C13	C17	1.507756
C14	H26	1.090841
C14	C18	1.505668
C14	H27	1.091985
C15	H29	1.088364
C15	H28	1.091259
C15	C19	1.508376
C16	H30	1.090000
C16	H31	1.089903
C16	H32	1.089089
C17	H35	1.089736
C17	H33	1.090356
C17	H34	1.090004
C18	H37	1.090114
C18	H36	1.090146
C18	H38	1.090533
C19	H41	1.090325
C19	H39	1.089941
C19	H40	1.089799

Solvation input


CPCM Dielectric	-0.02548277Eh
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	-2932.91522443	Eh
Nuclear Repulsion	2736.32101358	Eh
Electronic Energy	-5669.23623801	Eh
One Electron Energy	-9495.73758835	Eh
Two Electron Energy	3826.50135035	Eh
Potential Energy	-5858.67839107	Eh
Kinetic Energy	2925.76316664	Eh
Virial Ratio	2.00244451
Dispersion correction	-0.023585316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23404	-5.09461	1.13944
y	-5.30550	4.41434	-0.89117
z	-13.55714	11.94874	-1.60840
μ [Debye]			5.49843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.91522443	Eh
Final Single Point Energy	-2932.93880974
CPCM Dielectric	-0.02548277	Eh
Nuclear Repulsion	2736.32101358	Eh
Dispersion correction	-0.023585316	Eh

Report data

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