Fenamiphos_CONF72_gas

Title:	Fenamiphos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383674
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF72_gas
S	-4.766747	-0.802137	0.160139
P	2.095655	0.112880	0.813429
O	0.882108	0.949206	0.120392
O	3.309340	1.036662	0.327465
O	1.973874	-0.110646	2.263484
N	2.219199	-1.262602	-0.069522
C	2.381727	-1.352615	-1.514599
C	1.438682	-2.409963	-2.072421
C	3.832343	-1.618658	-1.897262
C	-0.415793	0.504375	0.140977
C	-2.402057	-0.191999	1.320907
C	-1.074502	0.210684	1.326538
C	3.500535	2.345135	0.873378
C	-1.081087	0.397273	-1.065529
C	-3.079423	-0.296186	0.096284
C	-2.408436	-0.000688	-1.083992
C	-3.096741	-0.502591	2.612474
C	4.948920	2.734637	0.693730
C	-5.293838	-0.684931	-1.554871
H	2.091117	-0.384770	-1.929911
H	2.449909	-2.091769	0.457028
H	1.680523	-3.398498	-1.675254
H	0.405448	-2.185176	-1.810096
H	1.515575	-2.467038	-3.158748
H	4.172775	-2.576597	-1.497625
H	4.485546	-0.838284	-1.509377
H	3.950751	-1.655259	-2.980910
H	-0.549863	0.298945	2.268816
H	2.843456	3.049528	0.357022
H	3.233875	2.354515	1.933340
H	-0.569239	0.632669	-1.989741
H	-2.906781	-0.075186	-2.039895
H	-2.429657	-0.358222	3.460431
H	-3.969738	0.136731	2.760074
H	-3.449134	-1.536066	2.639912
H	5.234656	2.731938	-0.357905
H	5.110514	3.740463	1.081849
H	5.609659	2.056196	1.232168
H	-4.762091	-1.384600	-2.198221
H	-5.191350	0.327598	-1.942872
H	-6.349333	-0.949935	-1.563554

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	C19	1.798005
S1	C15	1.762704
P2	O5	1.472228
P2	O4	1.600802
P2	N6	1.639151
P2	O3	1.628631
O3	C10	1.372168
O4	C13	1.430622
N6	C7	1.456971
N6	H21	1.008960
C7	C8	1.522657
C7	H20	1.092548
C7	C9	1.523646
C8	H24	1.090540
C8	H22	1.092442
C8	H23	1.089457
C9	H27	1.090712
C9	H25	1.092360
C9	H26	1.089088
C10	C12	1.387698
C10	C14	1.381935
C11	C17	1.499066
C11	C15	1.403346
C11	C12	1.387295
C12	H28	1.082092
C13	H30	1.093030
C13	C18	1.510564
C13	H29	1.092953
C14	H31	1.082390
C14	C16	1.385846
C15	C16	1.389458
C16	H32	1.080578
C17	H33	1.088519
C17	H35	1.092247
C17	H34	1.092082
C18	H36	1.089765
C18	H37	1.090154
C18	H38	1.089391
C19	H39	1.089124
C19	H41	1.088289
C19	H40	1.089157

Total SCF energy

	Value	Units
Total Energy	-1528.83257791	Eh
Nuclear Repulsion	1822.90590813	Eh
Electronic Energy	-3351.73848603	Eh
One Electron Energy	-5721.31335235	Eh
Two Electron Energy	2369.57486631	Eh
Potential Energy	-3052.59587513	Eh
Kinetic Energy	1523.76329723	Eh
Virial Ratio	2.00332682
Dispersion correction	-0.019016612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79562	-8.66960	0.12602
y	-2.72385	2.73488	0.01103
z	-11.15286	9.65454	-1.49832
μ [Debye]			3.82197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83257791	Eh
Final Single Point Energy	-1528.85159452
Nuclear Repulsion	1822.90590813	Eh
Dispersion correction	-0.019016612	Eh

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