Cadusafos_CONF713_gas

Title:	Cadusafos_CONF713_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387101
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_CONF713_gas
S	1.287232	0.004278	-1.147769
S	-1.927793	-0.239525	-0.767697
P	-0.242687	0.560804	0.147647
O	-0.464592	2.125085	-0.135445
O	0.002797	0.197319	1.562722
C	2.724899	-0.039469	0.006354
C	-1.628562	-2.038238	-0.485025
C	3.161972	1.367179	0.397296
C	-2.110416	-2.458067	0.898851
C	3.809863	-0.832579	-0.707979
C	-2.313320	-2.776795	-1.625195
C	4.312837	1.376879	1.395755
C	-1.755307	-3.901577	1.233770
C	-0.986412	2.986380	0.886581
C	-2.473407	2.808553	1.097985
H	2.393940	-0.582104	0.893510
H	-0.548053	-2.190267	-0.563684
H	2.314310	1.894055	0.837843
H	3.435418	1.922153	-0.503863
H	-1.662835	-1.798895	1.642834
H	-3.192309	-2.311956	0.961025
H	4.668435	-0.974360	-0.051825
H	4.156680	-0.315424	-1.603923
H	3.455601	-1.820032	-1.001602
H	-2.127215	-3.848156	-1.549262
H	-1.941313	-2.443964	-2.592960
H	-3.393775	-2.625583	-1.604533
H	4.523056	2.393407	1.727270
H	5.234846	0.980607	0.970544
H	4.072265	0.787711	2.282065
H	-2.259031	-4.618585	0.585364
H	-2.041318	-4.137251	2.258442
H	-0.680896	-4.072940	1.149204
H	-0.764750	3.995008	0.539360
H	-0.443517	2.826465	1.820358
H	-2.832076	3.561363	1.800735
H	-3.024916	2.927995	0.165908
H	-2.708547	1.828879	1.512707

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	2.080499
S1	C6	1.844126
S2	C7	1.845213
S2	P3	2.077971
P3	O5	1.481493
P3	O4	1.605104
O4	C14	1.434804
C6	H16	1.091344
C6	C10	1.521986
C6	C8	1.523984
C7	H17	1.093983
C7	C11	1.521298
C7	C9	1.524320
C8	H19	1.093095
C8	H18	1.090968
C8	C12	1.523648
C9	H21	1.093484
C9	C13	1.523809
C9	H20	1.090113
C10	H22	1.089856
C10	H23	1.091076
C10	H24	1.089394
C11	H25	1.090053
C11	H27	1.091181
C11	H26	1.088914
C12	H30	1.091118
C12	H29	1.089925
C12	H28	1.089690
C13	H31	1.090077
C13	H33	1.091273
C13	H32	1.089632
C14	C15	1.512438
C14	H34	1.089508
C14	H35	1.091901
C15	H36	1.090515
C15	H38	1.089517
C15	H37	1.089585

Total SCF energy

	Value	Units
Total Energy	-1683.30778211	Eh
Nuclear Repulsion	1564.89079430	Eh
Electronic Energy	-3248.19857641	Eh
One Electron Energy	-5427.19785415	Eh
Two Electron Energy	2178.99927773	Eh
Potential Energy	-3361.88002622	Eh
Kinetic Energy	1678.57224412	Eh
Virial Ratio	2.00282117
Dispersion correction	-0.017211164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13298	-5.93979	0.19318
y	-8.25557	8.20416	-0.05141
z	8.03143	-8.00529	0.02614
μ [Debye]			0.51245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30778211	Eh
Final Single Point Energy	-1683.32499327
Nuclear Repulsion	1564.8907943	Eh
Dispersion correction	-0.017211164	Eh

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