Cadusafos_CONF903_gas

Title:	Cadusafos_CONF903_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387076
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_CONF903_gas
S	1.695393	-0.049637	-0.380278
S	-1.394703	-0.939430	-0.967024
P	-0.259384	0.477250	0.051050
O	-0.458550	1.785958	-0.859703
O	-0.592346	0.627896	1.486915
C	2.590257	1.107050	0.757250
C	-1.774085	-2.115725	0.404109
C	3.916093	1.481443	0.097656
C	-3.011659	-2.912043	-0.000435
C	2.734660	0.490299	2.136518
C	-0.581329	-3.007879	0.693324
C	4.870048	0.322087	-0.153392
C	-4.284421	-2.087467	-0.119808
C	-1.686683	2.524078	-0.771395
C	-1.603215	3.618953	0.266701
H	1.985539	2.013438	0.827717
H	-2.004744	-1.504834	1.278525
H	4.401475	2.215025	0.748922
H	3.707985	1.995796	-0.842882
H	-2.816317	-3.449079	-0.933539
H	-3.151973	-3.683406	0.762876
H	3.262535	-0.462214	2.100600
H	1.758467	0.319522	2.584657
H	3.294967	1.163247	2.789928
H	-0.303422	-3.591802	-0.184427
H	-0.825007	-3.701787	1.500479
H	0.289249	-2.431273	1.002591
H	5.152976	-0.183512	0.769804
H	5.787211	0.679944	-0.620831
H	4.438251	-0.423971	-0.822359
H	-4.495435	-1.556231	0.809497
H	-5.140152	-2.726267	-0.337291
H	-4.215642	-1.345418	-0.914698
H	-2.524080	1.851376	-0.562637
H	-1.847448	2.939196	-1.766637
H	-0.775276	4.296350	0.057967
H	-2.523278	4.204407	0.256547
H	-1.474258	3.205726	1.265459

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	2.069978
S1	C6	1.852748
S2	C7	1.845970
S2	P3	2.081443
P3	O4	1.606815
P3	O5	1.481643
O4	C14	1.435594
C6	C10	1.517766
C6	H16	1.091874
C6	C8	1.527441
C7	C11	1.517317
C7	H17	1.091327
C7	C9	1.526227
C8	H18	1.094480
C8	H19	1.092007
C8	C12	1.522223
C9	H20	1.094189
C9	C13	1.521216
C9	H21	1.094227
C10	H24	1.092588
C10	H22	1.089598
C10	H23	1.087633
C11	H27	1.089048
C11	H25	1.090250
C11	H26	1.091965
C12	H30	1.091132
C12	H28	1.089940
C12	H29	1.089839
C13	H33	1.089595
C13	H32	1.089789
C13	H31	1.091030
C14	H35	1.090264
C14	H34	1.094231
C14	C15	1.511080
C15	H36	1.089917
C15	H38	1.088533
C15	H37	1.090585

Total SCF energy

	Value	Units
Total Energy	-1683.30839636	Eh
Nuclear Repulsion	1561.25980431	Eh
Electronic Energy	-3244.56820067	Eh
One Electron Energy	-5419.97914808	Eh
Two Electron Energy	2175.41094741	Eh
Potential Energy	-3361.87765795	Eh
Kinetic Energy	1678.56926158	Eh
Virial Ratio	2.00282332
Dispersion correction	-0.016992486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00252	-2.05680	-0.05428
y	-1.63916	1.79124	0.15208
z	7.79129	-7.82937	-0.03808
μ [Debye]			0.42170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30839636	Eh
Final Single Point Energy	-1683.32538885
Nuclear Repulsion	1561.25980431	Eh
Dispersion correction	-0.016992486	Eh

Report data

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