Cadusafos_CONF697_gas

Title:	Cadusafos_CONF697_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387105
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_CONF697_gas
S	1.238282	0.287165	-0.986610
S	-1.139799	-0.709654	1.234456
P	-0.219047	0.930407	0.366614
O	-1.325653	1.467351	-0.665971
O	0.282750	1.858579	1.399290
C	2.654324	-0.001651	0.161020
C	-1.613262	-1.750143	-0.214574
C	3.944639	0.310583	-0.590909
C	-1.284047	-3.199322	0.136658
C	2.624011	-1.423265	0.694311
C	-3.073627	-1.515956	-0.558098
C	4.109290	1.772422	-0.974527
C	-1.550937	-4.162901	-1.013067
C	-1.166562	2.762535	-1.268662
C	-1.806638	3.841033	-0.424994
H	2.535828	0.710736	0.980118
H	-0.976092	-1.447176	-1.049657
H	4.018390	-0.328380	-1.476153
H	4.770438	0.011913	0.062108
H	-0.230929	-3.258241	0.419149
H	-1.857742	-3.504418	1.017039
H	3.453598	-1.580010	1.386756
H	2.717272	-2.149677	-0.113907
H	1.698816	-1.627524	1.231437
H	-3.354802	-2.076879	-1.450809
H	-3.265550	-0.463389	-0.754006
H	-3.724835	-1.832871	0.257567
H	4.050752	2.416625	-0.096284
H	3.336137	2.095638	-1.670605
H	5.075948	1.942028	-1.448118
H	-2.611296	-4.237892	-1.252861
H	-1.205718	-5.165034	-0.759768
H	-1.025200	-3.854031	-1.918157
H	-1.645797	2.689144	-2.244879
H	-0.107704	2.976203	-1.440830
H	-1.739885	4.799008	-0.941778
H	-2.860532	3.628019	-0.248134
H	-1.305520	3.936993	0.536516

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	1.845439
S1	P3	2.090163
S2	C7	1.845663
S2	P3	2.071409
P3	O5	1.476389
P3	O4	1.605963
O4	C14	1.437375
C6	C8	1.525713
C6	C10	1.518652
C6	H16	1.091997
C7	H17	1.093224
C7	C11	1.518393
C7	C9	1.527045
C8	C12	1.520278
C8	H18	1.094244
C8	H19	1.094340
C9	H21	1.094203
C9	C13	1.523674
C9	H20	1.091939
C10	H22	1.091908
C10	H24	1.089134
C10	H23	1.090683
C11	H26	1.087709
C11	H27	1.090787
C11	H25	1.091159
C12	H28	1.090750
C12	H30	1.089717
C12	H29	1.089385
C13	H32	1.089774
C13	H33	1.091324
C13	H31	1.089718
C14	H34	1.089978
C14	C15	1.511500
C14	H35	1.093835
C15	H38	1.088499
C15	H37	1.089655
C15	H36	1.090522

Total SCF energy

	Value	Units
Total Energy	-1683.30771490	Eh
Nuclear Repulsion	1572.35368529	Eh
Electronic Energy	-3255.66140019	Eh
One Electron Energy	-5441.90067805	Eh
Two Electron Energy	2186.23927786	Eh
Potential Energy	-3361.87883815	Eh
Kinetic Energy	1678.57112325	Eh
Virial Ratio	2.00282180
Dispersion correction	-0.017787947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07380	-4.02288	0.05092
y	-8.35455	7.71896	-0.63559
z	-8.42747	7.34128	-1.08619
μ [Debye]			3.20142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3077149	Eh
Final Single Point Energy	-1683.32550285
Nuclear Repulsion	1572.35368529	Eh
Dispersion correction	-0.017787947	Eh

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