Ethion_CONF113_gas

Title:	Ethion_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384211
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_CONF113_gas
S	-0.477334	-1.691416	0.428728
S	0.479323	1.146081	1.138206
S	-3.233021	0.006721	1.512681
S	3.179406	-0.836456	0.469423
P	-2.327833	-0.806809	0.023136
P	2.366582	0.893638	0.242634
O	-1.971684	0.153365	-1.203553
O	-3.087567	-2.010271	-0.715140
O	2.153671	1.400493	-1.261215
O	3.133115	2.149542	0.859889
C	0.121655	-0.537574	1.693280
C	-2.746780	1.322534	-1.498672
C	-4.049750	-2.832535	-0.041779
C	1.446639	0.580665	-2.205245
C	4.560919	2.175033	0.990099
C	-4.117790	0.993211	-2.045491
C	-3.425155	-3.782359	0.954922
C	2.411702	-0.147245	-3.111314
C	5.271812	2.283709	-0.339809
H	-0.634578	-0.434483	2.471112
H	1.015769	-0.995564	2.114135
H	-2.823271	1.941776	-0.602362
H	-2.154191	1.866623	-2.233288
H	-4.790629	-2.196309	0.448098
H	-4.549528	-3.380289	-0.839879
H	0.787557	-0.124395	-1.692051
H	0.810810	1.262740	-2.770388
H	4.763926	3.044712	1.613600
H	4.889988	1.285131	1.531810
H	-4.055371	0.328626	-2.906254
H	-4.749432	0.527744	-1.289155
H	-4.611036	1.912327	-2.362885
H	-2.990327	-3.248552	1.799200
H	-4.194853	-4.448753	1.345175
H	-2.649198	-4.393775	0.496032
H	3.019132	-0.855152	-2.549024
H	1.854346	-0.703865	-3.865326
H	3.072866	0.548724	-3.627562
H	6.341545	2.405295	-0.166973
H	5.135343	1.385695	-0.941520
H	4.920891	3.142029	-0.911103

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	1.813624
S1	P5	2.090785
S2	C11	1.808515
S2	P6	2.104168
S3	P5	1.923523
S4	P6	1.924926
P5	O8	1.603299
P5	O7	1.597981
P6	O10	1.595579
P6	O9	1.601185
O7	C12	1.433466
O8	C13	1.433642
O9	C14	1.436386
O10	C15	1.433956
C11	H21	1.089180
C11	H20	1.089743
C12	H22	1.092100
C12	H23	1.089429
C12	C16	1.512327
C13	H24	1.092550
C13	H25	1.089393
C13	C17	1.511852
C14	H27	1.090363
C14	H26	1.093100
C14	C18	1.510682
C15	H28	1.089177
C15	H29	1.092549
C15	C19	1.511898
C16	H30	1.089258
C16	H32	1.090323
C16	H31	1.089805
C17	H33	1.089418
C17	H34	1.090327
C17	H35	1.089274
C18	H38	1.089965
C18	H36	1.089162
C18	H37	1.090415
C19	H39	1.090405
C19	H40	1.089545
C19	H41	1.089144

Total SCF energy

	Value	Units
Total Energy	-2932.90302407	Eh
Nuclear Repulsion	2725.84062973	Eh
Electronic Energy	-5658.74365381	Eh
One Electron Energy	-9473.93425483	Eh
Two Electron Energy	3815.19060102	Eh
Potential Energy	-5858.72227070	Eh
Kinetic Energy	2925.81924663	Eh
Virial Ratio	2.00242113
Dispersion correction	-0.022655082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28973	0.97502	-0.31472
y	-0.35002	0.44142	0.09140
z	-14.51317	13.71841	-0.79477
μ [Debye]			2.18514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90302407	Eh
Final Single Point Energy	-2932.92567915
Nuclear Repulsion	2725.84062973	Eh
Dispersion correction	-0.022655082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License