Cadusafos_CONF936_gas

Title:	Cadusafos_CONF936_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387067
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_CONF936_gas
S	1.569443	-0.011128	-0.887632
S	-1.613199	-0.777780	-0.856109
P	-0.203260	0.397316	0.119315
O	-0.615261	1.852183	-0.419081
O	-0.117432	0.237627	1.589357
C	2.814621	0.059616	0.474249
C	-1.144350	-2.437316	-0.194971
C	3.519635	1.408459	0.523034
C	-1.787602	-2.717098	1.159044
C	3.786626	-1.088270	0.247371
C	-1.491066	-3.459111	-1.267338
C	2.610277	2.589870	0.816298
C	-3.306491	-2.787412	1.149510
C	-1.668597	2.589243	0.218660
C	-1.359294	4.062926	0.107200
H	2.265060	-0.104306	1.402635
H	-0.057487	-2.419536	-0.075363
H	4.056732	1.571614	-0.415667
H	4.285050	1.338812	1.303334
H	-1.381154	-3.669453	1.516926
H	-1.454055	-1.958316	1.867579
H	4.539862	-1.094360	1.037355
H	4.309088	-0.991936	-0.705602
H	3.278150	-2.050962	0.259470
H	-2.548226	-3.437498	-1.532780
H	-1.261676	-4.463260	-0.905412
H	-0.914868	-3.286348	-2.174874
H	2.018350	2.420738	1.716952
H	1.922327	2.776934	-0.007265
H	3.196429	3.496460	0.966929
H	-3.744061	-1.856634	0.787169
H	-3.684891	-2.956131	2.157435
H	-3.679931	-3.600005	0.525307
H	-1.757089	2.294670	1.266713
H	-2.612391	2.349781	-0.277975
H	-1.261303	4.371846	-0.932808
H	-2.166653	4.642138	0.555677
H	-0.435713	4.311233	0.629237

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	2.079241
S1	C6	1.846671
S2	C7	1.846885
S2	P3	2.078516
P3	O4	1.605071
P3	O5	1.481179
O4	C14	1.435092
C6	H16	1.091232
C6	C10	1.521154
C6	C8	1.522761
C7	C11	1.521265
C7	C9	1.524929
C7	H17	1.093569
C8	C12	1.519430
C8	H18	1.093733
C8	H19	1.095253
C9	H20	1.095564
C9	C13	1.520546
C9	H21	1.090424
C10	H24	1.088793
C10	H23	1.091057
C10	H22	1.091548
C11	H26	1.091753
C11	H25	1.090190
C11	H27	1.088794
C12	H30	1.090032
C12	H28	1.090945
C12	H29	1.089277
C13	H33	1.090594
C13	H32	1.089755
C13	H31	1.090461
C14	H34	1.092254
C14	C15	1.509912
C14	H35	1.093040
C15	H36	1.089335
C15	H37	1.090159
C15	H38	1.089578

Total SCF energy

	Value	Units
Total Energy	-1683.30861528	Eh
Nuclear Repulsion	1573.51982507	Eh
Electronic Energy	-3256.82844035	Eh
One Electron Energy	-5444.48195702	Eh
Two Electron Energy	2187.65351667	Eh
Potential Energy	-3361.87552472	Eh
Kinetic Energy	1678.56690944	Eh
Virial Ratio	2.00282485
Dispersion correction	-0.017793236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35196	-2.21244	0.13952
y	-2.22418	2.14159	-0.08259
z	7.27307	-7.26759	0.00548
μ [Debye]			0.41236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30861528	Eh
Final Single Point Energy	-1683.32640851
Nuclear Repulsion	1573.51982507	Eh
Dispersion correction	-0.017793236	Eh

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