Cadusafos_CONF327_gas

Title:	Cadusafos_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387138
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF327_gas
S	1.738998	-0.225654	-0.677659
S	-1.505657	-0.727737	-0.957693
P	-0.100327	0.425051	0.051697
O	-0.338698	1.832983	-0.681711
O	-0.196001	0.429552	1.530351
C	2.851571	0.017397	0.776107
C	-1.526464	-2.244537	0.093877
C	3.605857	1.338739	0.706056
C	-2.959016	-2.771680	0.120629
C	3.796678	-1.175241	0.802849
C	-0.540918	-3.273397	-0.430430
C	2.728446	2.578836	0.756365
C	-3.956995	-1.853587	0.808859
C	-1.089285	2.874607	-0.039611
C	-2.572515	2.585030	0.029749
H	2.213237	-0.001400	1.660981
H	-1.246056	-1.929429	1.101464
H	4.226832	1.355063	-0.194066
H	4.299222	1.351944	1.553707
H	-3.286676	-2.993569	-0.899665
H	-2.932431	-3.734551	0.640112
H	4.404593	-1.226862	-0.101636
H	3.254017	-2.114277	0.899861
H	4.476892	-1.088120	1.651901
H	0.473664	-2.879073	-0.452258
H	-0.800863	-3.587720	-1.441704
H	-0.547936	-4.157798	0.210237
H	2.130298	2.680052	-0.148058
H	3.338225	3.477521	0.847840
H	2.049770	2.548986	1.610305
H	-3.648023	-1.634838	1.832259
H	-4.942693	-2.316809	0.851537
H	-4.058591	-0.902863	0.285643
H	-0.899044	3.761896	-0.642289
H	-0.686631	3.057425	0.958548
H	-2.981208	2.358025	-0.954520
H	-2.791493	1.750218	0.694768
H	-3.090804	3.463425	0.416587

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	C6	1.846707
S1	P3	2.082905
S2	C7	1.845783
S2	P3	2.079120
P3	O5	1.481753
P3	O4	1.605298
O4	C14	1.435498
C6	C10	1.521949
C6	H16	1.091250
C6	C8	1.523089
C7	C11	1.518141
C7	C9	1.526696
C7	H17	1.092316
C8	C12	1.519941
C8	H18	1.093662
C8	H19	1.095190
C9	H20	1.094347
C9	H21	1.094390
C9	C13	1.520696
C10	H24	1.091408
C10	H23	1.088890
C10	H22	1.091017
C11	H25	1.088735
C11	H27	1.092094
C11	H26	1.090434
C12	H29	1.089877
C12	H30	1.091195
C12	H28	1.089039
C13	H31	1.091175
C13	H32	1.089953
C13	H33	1.089932
C14	C15	1.512824
C14	H34	1.089355
C14	H35	1.091730
C15	H37	1.089547
C15	H38	1.090800
C15	H36	1.089654

Total SCF energy

	Value	Units
Total Energy	-1683.30743921	Eh
Nuclear Repulsion	1583.83995551	Eh
Electronic Energy	-3267.14739473	Eh
One Electron Energy	-5465.14979216	Eh
Two Electron Energy	2198.00239743	Eh
Potential Energy	-3361.87780833	Eh
Kinetic Energy	1678.57036912	Eh
Virial Ratio	2.00282209
Dispersion correction	-0.018477217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81567	0.86632	0.05064
y	-2.36873	2.32430	-0.04443
z	8.47403	-8.30454	0.16949
μ [Debye]			0.46358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30743921	Eh
Final Single Point Energy	-1683.32591643
Nuclear Repulsion	1583.83995551	Eh
Dispersion correction	-0.018477217	Eh

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