Cadusafos_CONF760_gas

Title:	Cadusafos_CONF760_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387093
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_CONF760_gas
S	0.949669	0.912327	1.369265
S	-0.854827	-0.895577	-0.914711
P	-0.857853	0.765555	0.338944
O	-0.775110	1.869921	-0.824801
O	-1.958116	0.850855	1.320525
C	2.191313	0.666470	0.025563
C	-1.628032	-2.134166	0.218614
C	2.753924	-0.748285	0.105830
C	-2.143790	-3.275560	-0.657588
C	3.244045	1.755815	0.162888
C	-0.680282	-2.587701	1.313476
C	3.688803	-1.089591	-1.046922
C	-1.077300	-4.066673	-1.401918
C	-0.818919	3.264655	-0.489705
C	-2.240818	3.776798	-0.439126
H	1.672562	0.792713	-0.927770
H	-2.485251	-1.629709	0.665984
H	1.919207	-1.450535	0.103402
H	3.268481	-0.878138	1.062179
H	-2.701667	-3.949748	-0.000838
H	-2.869505	-2.875441	-1.369022
H	3.769073	1.681832	1.116456
H	2.795672	2.746430	0.102879
H	3.985914	1.677996	-0.632750
H	-0.411812	-1.767061	1.976292
H	0.241304	-3.005568	0.910137
H	-1.162771	-3.357007	1.920401
H	4.011921	-2.128234	-0.981430
H	4.587804	-0.473245	-1.054241
H	3.189084	-0.964084	-2.008839
H	-0.497909	-3.436390	-2.078103
H	-1.537538	-4.849051	-2.005090
H	-0.378482	-4.552505	-0.720925
H	-0.249044	3.769551	-1.270531
H	-0.302995	3.444717	0.458706
H	-2.807814	3.293166	0.354516
H	-2.236557	4.850727	-0.248688
H	-2.754005	3.606357	-1.385286

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	1.845985
S1	P3	2.085723
S2	P3	2.081110
S2	C7	1.848344
P3	O5	1.476941
P3	O4	1.606478
O4	C14	1.435093
C6	C10	1.521110
C6	H16	1.092650
C6	C8	1.524633
C7	H17	1.090615
C7	C9	1.528567
C7	C11	1.517447
C8	H19	1.093725
C8	H18	1.090832
C8	C12	1.522933
C9	H20	1.094110
C9	C13	1.522264
C9	H21	1.092198
C10	H22	1.091064
C10	H23	1.089017
C10	H24	1.090626
C11	H25	1.088509
C11	H27	1.092239
C11	H26	1.089319
C12	H28	1.089713
C12	H30	1.091217
C12	H29	1.090018
C13	H31	1.090952
C13	H32	1.089840
C13	H33	1.090014
C14	C15	1.512166
C14	H34	1.090581
C14	H35	1.094570
C15	H37	1.090692
C15	H36	1.088693
C15	H38	1.089784

Total SCF energy

	Value	Units
Total Energy	-1683.30601669	Eh
Nuclear Repulsion	1581.93044012	Eh
Electronic Energy	-3265.23645680	Eh
One Electron Energy	-5461.02677608	Eh
Two Electron Energy	2195.79031928	Eh
Potential Energy	-3361.87344177	Eh
Kinetic Energy	1678.56742508	Eh
Virial Ratio	2.00282300
Dispersion correction	-0.018466111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.63360	-9.75257	0.88103
y	-9.89064	9.70698	-0.18366
z	-5.98091	5.29154	-0.68937
μ [Debye]			2.88151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30601669	Eh
Final Single Point Energy	-1683.3244828
Nuclear Repulsion	1581.93044012	Eh
Dispersion correction	-0.018466111	Eh

Report data

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