Ethion_CONF119_gas

Title:	Ethion_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384208
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_CONF119_gas
S	-0.631632	-1.395541	0.271887
S	0.452652	1.449309	0.682690
S	-3.428082	0.214901	1.329253
S	3.404684	-0.137111	1.312328
P	-2.651344	-0.870120	-0.055492
P	2.370794	0.901391	0.065829
O	-2.743403	-0.308152	-1.542949
O	-3.281874	-2.305714	-0.348269
O	2.079819	0.228153	-1.351848
O	2.961772	2.331946	-0.345794
C	-0.085799	-0.116183	1.424692
C	-2.340221	1.030547	-1.867053
C	-3.973950	-3.055955	0.656680
C	3.005177	-0.647710	-2.011452
C	3.857570	3.064697	0.501487
C	-1.206776	1.002149	-2.862400
C	-3.049400	-3.663168	1.688209
C	2.218790	-1.631555	-2.843262
C	3.167251	3.671306	1.701507
H	-0.900984	0.132146	2.105336
H	0.738998	-0.541856	1.997584
H	-3.219620	1.526547	-2.279333
H	-2.050169	1.579768	-0.967912
H	-4.720213	-2.418602	1.136400
H	-4.499976	-3.832822	0.103217
H	3.668388	-0.043800	-2.634894
H	3.616752	-1.167205	-1.270185
H	4.673599	2.411302	0.818081
H	4.273652	3.839352	-0.141681
H	-0.317529	0.542976	-2.435150
H	-1.485842	0.459965	-3.765689
H	-0.949899	2.022716	-3.147588
H	-2.261731	-4.254598	1.223191
H	-2.584291	-2.901072	2.311999
H	-3.625381	-4.320114	2.340632
H	2.905766	-2.290709	-3.374289
H	1.572558	-2.245038	-2.216788
H	1.599039	-1.126197	-3.583516
H	3.875056	4.298655	2.244017
H	2.322226	4.293155	1.407830
H	2.810514	2.904600	2.388554

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	1.806557
S1	P5	2.112458
S2	C11	1.814183
S2	P6	2.088061
S3	P5	1.923047
S4	P6	1.923844
P5	O7	1.592737
P5	O8	1.595060
P6	O10	1.601617
P6	O9	1.596159
O7	C12	1.435170
O8	C13	1.432394
O9	C14	1.434748
O10	C15	1.434316
C11	H21	1.090730
C11	H20	1.090628
C12	H22	1.090566
C12	H23	1.092808
C12	C16	1.508715
C13	H24	1.092364
C13	H25	1.089287
C13	C17	1.512466
C14	H27	1.092417
C14	C18	1.509392
C14	H26	1.092353
C15	H28	1.092273
C15	H29	1.089440
C15	C19	1.511477
C16	H32	1.090355
C16	H31	1.089850
C16	H30	1.088183
C17	H34	1.089142
C17	H35	1.090407
C17	H33	1.089245
C18	H36	1.090142
C18	H38	1.089704
C18	H37	1.089241
C19	H39	1.090354
C19	H40	1.089500
C19	H41	1.089556

Total SCF energy

	Value	Units
Total Energy	-2932.90421593	Eh
Nuclear Repulsion	2715.57423599	Eh
Electronic Energy	-5648.47845191	Eh
One Electron Energy	-9453.15531405	Eh
Two Electron Energy	3804.67686214	Eh
Potential Energy	-5858.71570692	Eh
Kinetic Energy	2925.81149099	Eh
Virial Ratio	2.00242419
Dispersion correction	-0.022954464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65464	-5.06940	0.58523
y	-1.04613	1.09850	0.05237
z	-7.77099	7.16717	-0.60382
μ [Debye]			2.14150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90421593	Eh
Final Single Point Energy	-2932.92717039
Nuclear Repulsion	2715.57423599	Eh
Dispersion correction	-0.022954464	Eh

Report data

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