Fenamiphos_CONF270_gas

Title:	Fenamiphos_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383717
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_CONF270_gas
S	-4.469169	-1.229518	0.738394
P	2.224968	0.784924	0.649008
O	0.885110	1.078371	-0.238864
O	3.300743	1.340410	-0.394864
O	2.235902	1.374218	1.998533
N	2.378995	-0.844943	0.629877
C	2.332720	-1.719453	-0.535530
C	1.416666	-2.902926	-0.254948
C	3.729342	-2.159569	-0.955086
C	-0.339884	0.545899	0.046237
C	-2.403545	-0.323188	-0.874990
C	-1.134306	0.214738	-1.042978
C	3.450178	2.748214	-0.617626
C	-0.799444	0.342026	1.338870
C	-2.871380	-0.526277	0.429592
C	-2.063711	-0.198181	1.511202
C	-3.231539	-0.670563	-2.075527
C	4.440232	3.364504	0.345060
C	-5.504264	0.252460	0.603157
H	1.896390	-1.141410	-1.353229
H	2.711133	-1.258104	1.487959
H	1.340264	-3.549889	-1.129174
H	1.801230	-3.510315	0.567771
H	0.415197	-2.566368	0.011301
H	4.208498	-2.743478	-0.166083
H	4.359964	-1.297594	-1.168668
H	3.690233	-2.784503	-1.847969
H	-0.746458	0.380753	-2.040821
H	3.797185	2.845980	-1.646714
H	2.484031	3.256237	-0.554944
H	-0.198197	0.612422	2.196044
H	-2.437256	-0.365483	2.512918
H	-4.105257	-0.022418	-2.160784
H	-2.655495	-0.562678	-2.993423
H	-3.604159	-1.692645	-2.020369
H	4.085029	3.299888	1.371906
H	5.410080	2.871865	0.280901
H	4.582397	4.417371	0.098550
H	-5.453459	0.690554	-0.391933
H	-5.215218	0.997814	1.341147
H	-6.532236	-0.051617	0.795070

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	C15	1.772805
S1	C19	1.812724
P2	O5	1.472618
P2	O4	1.598601
P2	N6	1.637241
P2	O3	1.633906
O3	C10	1.365804
O4	C13	1.433131
N6	H21	1.008624
N6	C7	1.457766
C7	C8	1.522659
C7	H20	1.092314
C7	C9	1.523247
C8	H22	1.090261
C8	H23	1.092555
C8	H24	1.089541
C9	H27	1.090556
C9	H26	1.089175
C9	H25	1.092276
C10	C14	1.386961
C10	C12	1.388223
C11	C15	1.400732
C11	C17	1.499177
C11	C12	1.388723
C12	H28	1.083364
C13	H29	1.090410
C13	H30	1.093369
C13	C18	1.512212
C14	H31	1.081369
C14	C16	1.385602
C15	C16	1.389193
C16	H32	1.082109
C17	H33	1.091212
C17	H34	1.089036
C17	H35	1.089284
C18	H38	1.090645
C18	H37	1.089686
C18	H36	1.088465
C19	H40	1.087993
C19	H39	1.088445
C19	H41	1.089045

Total SCF energy

	Value	Units
Total Energy	-1528.83034327	Eh
Nuclear Repulsion	1833.61990120	Eh
Electronic Energy	-3362.45024448	Eh
One Electron Energy	-5742.61965865	Eh
Two Electron Energy	2380.16941417	Eh
Potential Energy	-3052.59362756	Eh
Kinetic Energy	1523.76328428	Eh
Virial Ratio	2.00332536
Dispersion correction	-0.020071605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14054	-4.96099	0.17955
y	-3.90156	3.75080	-0.15076
z	-9.74005	8.57915	-1.16089
μ [Debye]			3.01033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83034327	Eh
Final Single Point Energy	-1528.85041488
Nuclear Repulsion	1833.6199012	Eh
Dispersion correction	-0.020071605	Eh

Report data

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