Cadusafos_CONF868_gas

Title:	Cadusafos_CONF868_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387080
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_CONF868_gas
S	1.616294	0.874530	-0.802498
S	-0.702809	-1.460573	-0.625397
P	-0.248019	0.454887	0.017863
O	-1.214503	1.358918	-0.893987
O	-0.345884	0.666321	1.480645
C	2.714587	0.414977	0.609900
C	-2.156078	-1.820542	0.464035
C	4.015740	1.189981	0.409112
C	-3.219524	-2.528914	-0.367689
C	2.905193	-1.088891	0.678823
C	-1.697350	-2.628354	1.664365
C	5.004238	0.988459	1.550726
C	-3.833827	-1.663926	-1.456695
C	-1.383633	2.746869	-0.568593
C	-2.557729	2.952392	0.361394
H	2.218625	0.772904	1.513823
H	-2.555403	-0.862902	0.805307
H	3.782642	2.253133	0.318159
H	4.479238	0.891474	-0.535773
H	-2.801018	-3.443524	-0.798510
H	-4.002785	-2.855783	0.323638
H	3.394309	-1.463650	-0.221008
H	1.954120	-1.608547	0.784170
H	3.519545	-1.358253	1.539120
H	-1.253841	-3.576549	1.358649
H	-2.546046	-2.848079	2.315772
H	-0.961271	-2.074629	2.244121
H	5.372283	-0.035710	1.601482
H	4.552139	1.228746	2.514256
H	5.870632	1.637105	1.423372
H	-4.287118	-0.765329	-1.035083
H	-4.612365	-2.207133	-1.991662
H	-3.087514	-1.344394	-2.182842
H	-1.545191	3.251421	-1.521108
H	-0.466750	3.157009	-0.135199
H	-2.380296	2.481029	1.326593
H	-2.713968	4.018658	0.528639
H	-3.473165	2.543667	-0.066206

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	1.847242
S1	P3	2.079605
S2	P3	2.071136
S2	C7	1.851602
P3	O5	1.481220
P3	O4	1.607120
O4	C14	1.435581
C6	H16	1.091406
C6	C10	1.517465
C6	C8	1.527726
C7	C11	1.517822
C7	C9	1.524622
C7	H17	1.092246
C8	C12	1.523490
C8	H18	1.092199
C8	H19	1.093958
C9	H21	1.094657
C9	H20	1.094196
C9	C13	1.520364
C10	H24	1.090915
C10	H23	1.088889
C10	H22	1.090585
C11	H27	1.088366
C11	H25	1.090521
C11	H26	1.092197
C12	H30	1.089770
C12	H29	1.091110
C12	H28	1.089475
C13	H33	1.089208
C13	H32	1.089672
C13	H31	1.091195
C14	H34	1.089935
C14	C15	1.511826
C14	H35	1.093947
C15	H38	1.089918
C15	H37	1.090552
C15	H36	1.088703

Total SCF energy

	Value	Units
Total Energy	-1683.30888077	Eh
Nuclear Repulsion	1559.00314230	Eh
Electronic Energy	-3242.31202307	Eh
One Electron Energy	-5415.43797045	Eh
Two Electron Energy	2173.12594738	Eh
Potential Energy	-3361.87774301	Eh
Kinetic Energy	1678.56886224	Eh
Virial Ratio	2.00282385
Dispersion correction	-0.017254840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70895	0.62938	-0.07957
y	-3.05907	3.16774	0.10867
z	8.40850	-8.36295	0.04554
μ [Debye]			0.36139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30888077	Eh
Final Single Point Energy	-1683.32613561
Nuclear Repulsion	1559.0031423	Eh
Dispersion correction	-0.017254840	Eh

Report data

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