Cadusafos_CONF926_gas

Title:	Cadusafos_CONF926_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387068
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_CONF926_gas
S	1.542055	1.322422	-0.976403
S	-0.443196	-1.283235	-0.931950
P	-0.163864	0.569335	-0.052154
O	-1.304825	1.443684	-0.770836
O	-0.179519	0.591284	1.429831
C	2.910543	0.869698	0.177560
C	-1.891722	-1.873658	0.058411
C	2.954044	-0.624573	0.482822
C	-2.735378	-2.741762	-0.872085
C	2.909691	1.761052	1.408205
C	-1.410079	-2.587271	1.308033
C	4.255404	-1.044515	1.155972
C	-4.030800	-3.216158	-0.226725
C	-1.567182	2.774025	-0.298393
C	-2.674122	2.784535	0.730385
H	3.779605	1.117143	-0.440889
H	-2.475780	-0.992504	0.335693
H	2.831607	-1.182933	-0.447040
H	2.109278	-0.891612	1.120595
H	-2.968971	-2.168583	-1.771599
H	-2.147428	-3.604855	-1.198787
H	2.882833	2.813632	1.129770
H	3.817201	1.599945	1.992248
H	2.051588	1.550792	2.043276
H	-0.813799	-3.463936	1.051528
H	-2.254323	-2.918311	1.915232
H	-0.803038	-1.924973	1.921019
H	4.284262	-2.125979	1.286127
H	4.372940	-0.598424	2.143250
H	5.124156	-0.764160	0.557506
H	-4.638643	-3.761892	-0.948116
H	-4.625613	-2.374910	0.133356
H	-3.852345	-3.882640	0.616603
H	-1.847649	3.347820	-1.181950
H	-0.656901	3.227245	0.105737
H	-3.584568	2.336334	0.332499
H	-2.380319	2.244010	1.628817
H	-2.904914	3.812568	1.012312

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	1.846442
S1	P3	2.081234
S2	P3	2.069803
S2	C7	1.851389
P3	O5	1.482230
P3	O4	1.607104
O4	C14	1.435911
C6	H16	1.094978
C6	C10	1.519539
C6	C8	1.525753
C7	H17	1.092905
C7	C9	1.526821
C7	C11	1.517491
C8	H18	1.091513
C8	H19	1.091647
C8	C12	1.524146
C9	H20	1.091891
C9	H21	1.094234
C9	C13	1.523043
C10	H22	1.089115
C10	H23	1.091163
C10	H24	1.088056
C11	H27	1.087607
C11	H25	1.090819
C11	H26	1.091341
C12	H30	1.091554
C12	H28	1.089650
C12	H29	1.089738
C13	H32	1.091402
C13	H31	1.089818
C13	H33	1.089608
C14	H34	1.090218
C14	C15	1.511228
C14	H35	1.094231
C15	H36	1.090004
C15	H38	1.090688
C15	H37	1.088884

Total SCF energy

	Value	Units
Total Energy	-1683.30690341	Eh
Nuclear Repulsion	1567.60289507	Eh
Electronic Energy	-3250.90979847	Eh
One Electron Energy	-5432.67679759	Eh
Two Electron Energy	2181.76699912	Eh
Potential Energy	-3361.87430534	Eh
Kinetic Energy	1678.56740193	Eh
Virial Ratio	2.00282354
Dispersion correction	-0.017722815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27079	3.09730	-0.17349
y	-8.24425	8.25957	0.01532
z	11.98836	-11.98228	0.00608
μ [Debye]			0.44296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30690341	Eh
Final Single Point Energy	-1683.32462622
Nuclear Repulsion	1567.60289507	Eh
Dispersion correction	-0.017722815	Eh

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