Cadusafos_CONF232_gas

Title:	Cadusafos_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387144
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_CONF232_gas
S	1.201155	0.196051	-0.716650
S	-1.995389	-0.217948	-0.355943
P	-0.349908	0.577980	0.635375
O	-0.661152	2.145506	0.586762
O	-0.068118	0.104444	2.004324
C	2.662970	0.266804	0.412618
C	-1.589490	-2.017959	-0.285367
C	3.825635	0.896592	-0.348024
C	-2.004295	-2.604833	1.058710
C	2.976324	-1.127616	0.922287
C	-2.275711	-2.664031	-1.479072
C	3.621113	2.359304	-0.707899
C	-1.564398	-4.054087	1.228043
C	-0.795562	2.909889	-0.613746
C	-2.213188	3.410233	-0.764928
H	2.394287	0.908369	1.254029
H	-0.505835	-2.100522	-0.409314
H	4.039257	0.310328	-1.246838
H	4.711695	0.800258	0.287050
H	-1.568359	-2.003403	1.856619
H	-3.089569	-2.524360	1.164992
H	2.134688	-1.533906	1.479464
H	3.839073	-1.097111	1.591221
H	3.210845	-1.805648	0.100878
H	-3.360291	-2.562922	-1.417097
H	-2.044196	-3.728332	-1.518231
H	-1.944551	-2.219118	-2.416148
H	2.773701	2.493440	-1.379890
H	4.504184	2.764432	-1.201829
H	3.436995	2.961338	0.183415
H	-0.485974	-4.158308	1.095623
H	-2.053379	-4.726086	0.522239
H	-1.803548	-4.409706	2.229721
H	-0.495988	2.325024	-1.487615
H	-0.095977	3.743448	-0.532018
H	-2.916283	2.587993	-0.895446
H	-2.521674	3.992199	0.102628
H	-2.282691	4.052218	-1.643345

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	2.092758
S1	C6	1.848555
S2	C7	1.846557
S2	P3	2.079380
P3	O5	1.475691
P3	O4	1.598866
O4	C14	1.429534
C6	C10	1.517353
C6	C8	1.525450
C6	H16	1.091682
C7	H17	1.093841
C7	C11	1.520934
C7	C9	1.524148
C8	H19	1.094396
C8	C12	1.520153
C8	H18	1.094169
C9	H21	1.093431
C9	C13	1.523982
C9	H20	1.090145
C10	H22	1.088057
C10	H23	1.092126
C10	H24	1.090615
C11	H26	1.089894
C11	H25	1.091044
C11	H27	1.088910
C12	H29	1.089913
C12	H28	1.089803
C12	H30	1.091231
C13	H32	1.090341
C13	H33	1.089503
C13	H31	1.091511
C14	H34	1.093370
C14	C15	1.510915
C14	H35	1.091292
C15	H38	1.090226
C15	H36	1.089705
C15	H37	1.089266

Total SCF energy

	Value	Units
Total Energy	-1683.30671479	Eh
Nuclear Repulsion	1572.50850365	Eh
Electronic Energy	-3255.81521844	Eh
One Electron Energy	-5442.18472825	Eh
Two Electron Energy	2186.36950980	Eh
Potential Energy	-3361.87328888	Eh
Kinetic Energy	1678.56657409	Eh
Virial Ratio	2.00282392
Dispersion correction	-0.017430541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62449	-6.26197	0.36252
y	-7.24429	7.25757	0.01327
z	-3.97530	2.88097	-1.09433
μ [Debye]			2.93041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30671479	Eh
Final Single Point Energy	-1683.32414533
Nuclear Repulsion	1572.50850365	Eh
Dispersion correction	-0.017430541	Eh

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