Cadusafos_CONF878_gas

Title:	Cadusafos_CONF878_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387079
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_CONF878_gas
S	0.947668	0.245456	-1.168735
S	-2.258915	-0.637685	-0.585694
P	-0.681529	0.508803	0.132569
O	-1.308060	1.912557	-0.320723
O	-0.286567	0.331016	1.549615
C	2.320563	-0.128100	0.001655
C	-2.032228	-2.259756	0.265325
C	2.900912	1.155759	0.581726
C	-0.679675	-2.915481	0.012994
C	3.329390	-0.958584	-0.778112
C	-2.390044	-2.175489	1.740096
C	3.989543	0.903455	1.617809
C	-0.382577	-3.214651	-1.446373
C	-0.578360	3.139872	-0.226827
C	-0.603184	3.712914	1.173129
H	1.897694	-0.728598	0.808606
H	-2.796331	-2.853906	-0.246898
H	2.094677	1.719915	1.053266
H	3.288060	1.776339	-0.231535
H	0.114095	-2.306914	0.452929
H	-0.675379	-3.851346	0.580949
H	4.153477	-1.259868	-0.131172
H	3.750734	-0.397817	-1.613994
H	2.873317	-1.864847	-1.174955
H	-1.666126	-1.582040	2.293519
H	-2.408676	-3.180036	2.168095
H	-3.374101	-1.732075	1.882674
H	4.874993	0.436570	1.186413
H	3.626870	0.258798	2.419839
H	4.309568	1.840972	2.071963
H	0.577393	-3.721580	-1.547336
H	-0.340303	-2.305569	-2.043628
H	-1.144507	-3.866842	-1.876522
H	-1.064886	3.815467	-0.930098
H	0.448291	2.991387	-0.575810
H	-0.076210	3.075516	1.881443
H	-0.122615	4.691879	1.172984
H	-1.625484	3.840736	1.527008

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	C6	1.842335
S1	P3	2.101672
S2	P3	2.078096
S2	C7	1.845734
P3	O5	1.481763
P3	O4	1.602667
O4	C14	1.430937
C6	C10	1.521668
C6	H16	1.091140
C6	C8	1.523674
C7	C9	1.524154
C7	C11	1.519896
C7	H17	1.095098
C8	H19	1.093799
C8	H18	1.091163
C8	C12	1.523891
C9	H21	1.094730
C9	C13	1.519053
C9	H20	1.092688
C10	H22	1.090148
C10	H24	1.089403
C10	H23	1.091187
C11	H27	1.088721
C11	H26	1.092083
C11	H25	1.087436
C12	H29	1.091039
C12	H28	1.090003
C12	H30	1.089775
C13	H32	1.088545
C13	H33	1.091292
C13	H31	1.090281
C14	H34	1.089829
C14	C15	1.512901
C14	H35	1.094463
C15	H37	1.090559
C15	H38	1.089342
C15	H36	1.088892

Total SCF energy

	Value	Units
Total Energy	-1683.30542396	Eh
Nuclear Repulsion	1598.80892122	Eh
Electronic Energy	-3282.11434518	Eh
One Electron Energy	-5494.96302928	Eh
Two Electron Energy	2212.84868410	Eh
Potential Energy	-3361.86993325	Eh
Kinetic Energy	1678.56450929	Eh
Virial Ratio	2.00282439
Dispersion correction	-0.019460702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.40045	-15.74001	0.66044
y	-5.36275	5.30624	-0.05651
z	7.59335	-7.69663	-0.10328
μ [Debye]			1.70516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30542396	Eh
Final Single Point Energy	-1683.32488467
Nuclear Repulsion	1598.80892122	Eh
Dispersion correction	-0.019460702	Eh

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