Cadusafos_CONF228_gas

Title:	Cadusafos_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387146
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_CONF228_gas
S	1.295356	0.222964	-0.841450
S	-1.834925	-0.657799	-0.468735
P	-0.276405	0.270319	0.547452
O	-0.821354	1.773987	0.620708
O	0.091581	-0.272302	1.868881
C	2.782630	0.070548	0.239681
C	-1.279508	-2.419037	-0.389367
C	3.454711	1.415574	0.476486
C	-2.472597	-3.279586	0.016126
C	3.716287	-0.924368	-0.433644
C	-0.685856	-2.841315	-1.720988
C	2.596475	2.433754	1.207646
C	-3.011316	-2.996870	1.408928
C	-1.162293	2.548729	-0.529848
C	-1.309507	3.990946	-0.108687
H	2.430090	-0.340292	1.187187
H	-0.522808	-2.474787	0.396794
H	3.796162	1.825251	-0.478548
H	4.358357	1.218353	1.062906
H	-3.267580	-3.173685	-0.728492
H	-2.144827	-4.322297	-0.044308
H	4.610083	-1.061525	0.177290
H	4.038777	-0.573503	-1.415082
H	3.242083	-1.896226	-0.560223
H	-1.423582	-2.772112	-2.521147
H	-0.348567	-3.878607	-1.665435
H	0.167800	-2.222105	-1.989607
H	3.183779	3.313197	1.471016
H	2.181169	2.019501	2.126925
H	1.762925	2.770521	0.592698
H	-3.419121	-1.990037	1.485013
H	-2.227116	-3.088907	2.161191
H	-3.804070	-3.699583	1.664805
H	-2.096992	2.176175	-0.958845
H	-0.383794	2.450691	-1.292574
H	-0.375550	4.383166	0.292499
H	-1.587325	4.596482	-0.971409
H	-2.084188	4.106462	0.648098

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	2.098029
S1	C6	1.845009
S2	C7	1.848444
S2	P3	2.079188
P3	O5	1.475136
P3	O4	1.601048
O4	C14	1.428371
C6	C10	1.521493
C6	H16	1.091257
C6	C8	1.522125
C7	C9	1.525920
C7	C11	1.517879
C7	H17	1.092590
C8	H19	1.095153
C8	H18	1.093853
C8	C12	1.519162
C9	C13	1.519883
C9	H20	1.094381
C9	H21	1.094683
C10	H22	1.091294
C10	H24	1.088761
C10	H23	1.091021
C11	H25	1.090543
C11	H27	1.088258
C11	H26	1.092165
C12	H28	1.089821
C12	H29	1.090485
C12	H30	1.089210
C13	H32	1.090569
C13	H33	1.089834
C13	H31	1.088947
C14	H35	1.094268
C14	H34	1.093845
C14	C15	1.509648
C15	H36	1.089524
C15	H38	1.089127
C15	H37	1.090021

Total SCF energy

	Value	Units
Total Energy	-1683.30707771	Eh
Nuclear Repulsion	1579.79227078	Eh
Electronic Energy	-3263.09934849	Eh
One Electron Energy	-5456.82480629	Eh
Two Electron Energy	2193.72545780	Eh
Potential Energy	-3361.87908829	Eh
Kinetic Energy	1678.57201058	Eh
Virial Ratio	2.00282089
Dispersion correction	-0.017831872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94781	-5.64068	0.30713
y	-2.04835	2.09643	0.04809
z	-1.14459	0.17192	-0.97267
μ [Debye]			2.59553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30707771	Eh
Final Single Point Energy	-1683.32490958
Nuclear Repulsion	1579.79227078	Eh
Dispersion correction	-0.017831872	Eh

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