Cadusafos_CONF479_gas

Title:	Cadusafos_CONF479_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387126
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_CONF479_gas
S	1.584894	1.286441	-0.718901
S	-0.466365	-1.342859	-0.816351
P	-0.212142	0.541892	0.031669
O	-1.236603	1.429415	-0.828389
O	-0.374840	0.571292	1.504527
C	2.845485	0.774727	0.527972
C	-1.235780	-2.287686	0.571575
C	2.892832	-0.728815	0.772017
C	-2.747640	-2.384584	0.415700
C	2.725635	1.587890	1.806066
C	-0.570629	-3.655881	0.598479
C	3.232967	-1.554304	-0.457361
C	-3.478708	-1.053072	0.456298
C	-1.471562	2.801411	-0.476382
C	-2.872043	3.168730	-0.904032
H	3.765906	1.065710	0.011261
H	-0.993641	-1.745016	1.486694
H	1.950108	-1.061189	1.213485
H	3.652566	-0.897143	1.542019
H	-2.983741	-2.914445	-0.511540
H	-3.109751	-3.020854	1.230315
H	2.729409	2.656407	1.595810
H	3.574643	1.370800	2.457549
H	1.811991	1.349320	2.345515
H	-0.737554	-4.204508	-0.329509
H	-0.986329	-4.251332	1.413204
H	0.504226	-3.573921	0.753480
H	4.195141	-1.255917	-0.877204
H	2.478855	-1.448341	-1.235139
H	3.298116	-2.612674	-0.204781
H	-4.557481	-1.209111	0.457698
H	-3.236907	-0.438047	-0.409735
H	-3.221336	-0.485840	1.351685
H	-0.730200	3.425026	-0.981105
H	-1.350699	2.942866	0.600158
H	-3.614052	2.569748	-0.376731
H	-3.061774	4.217902	-0.676811
H	-3.011489	3.025980	-1.975004

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	P3	2.084957
S1	C6	1.845436
S2	P3	2.082319
S2	C7	1.846899
P3	O5	1.482109
P3	O4	1.605278
O4	C14	1.435788
C6	H16	1.094914
C6	C10	1.519580
C6	C8	1.523955
C7	C11	1.521548
C7	H17	1.091130
C7	C9	1.522960
C8	H19	1.094730
C8	H18	1.092747
C8	C12	1.519373
C9	C13	1.519550
C9	H20	1.093741
C9	H21	1.095245
C10	H22	1.089014
C10	H23	1.091958
C10	H24	1.087505
C11	H27	1.089062
C11	H26	1.091396
C11	H25	1.090879
C12	H30	1.090040
C12	H28	1.091367
C12	H29	1.088509
C13	H33	1.090738
C13	H31	1.090001
C13	H32	1.089374
C14	H35	1.092500
C14	C15	1.509687
C14	H34	1.092364
C15	H37	1.090133
C15	H38	1.089405
C15	H36	1.089680

Total SCF energy

	Value	Units
Total Energy	-1683.30745633	Eh
Nuclear Repulsion	1598.51888945	Eh
Electronic Energy	-3281.82634577	Eh
One Electron Energy	-5494.53088823	Eh
Two Electron Energy	2212.70454245	Eh
Potential Energy	-3361.87685178	Eh
Kinetic Energy	1678.56939545	Eh
Virial Ratio	2.00282268
Dispersion correction	-0.019170249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64067	2.72364	0.08297
y	-6.57832	6.55861	-0.01971
z	7.49581	-7.39392	0.10188
μ [Debye]			0.33771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30745633	Eh
Final Single Point Energy	-1683.32662658
Nuclear Repulsion	1598.51888945	Eh
Dispersion correction	-0.019170249	Eh

Report data

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