Fenamiphos_CONF759_gas

Title:	Fenamiphos_CONF759_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383671
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_CONF759_gas
S	-4.441044	-1.344339	0.652929
P	2.080359	0.782268	0.060610
O	0.706198	1.220640	-0.722323
O	3.124594	1.528796	-0.885331
O	2.078903	1.116255	1.495659
N	2.328086	-0.801777	-0.278847
C	2.336991	-1.870571	0.716102
C	3.501126	-2.811733	0.440852
C	1.004528	-2.608259	0.753774
C	-0.484881	0.643483	-0.374693
C	-2.342055	-0.750055	-1.055665
C	-1.126925	-0.134131	-1.327384
C	3.234845	2.957913	-0.873507
C	-1.044026	0.824517	0.880931
C	-2.910791	-0.564467	0.210559
C	-2.255739	0.212951	1.158438
C	-3.000756	-1.598493	-2.101732
C	4.238830	3.428076	0.154721
C	-5.620385	-0.125107	0.013079
H	2.498683	-1.392038	1.682706
H	2.319467	-1.098184	-1.243170
H	3.556191	-3.591226	1.200900
H	3.388380	-3.308574	-0.526029
H	4.447743	-2.272596	0.436017
H	0.784224	-3.072628	-0.209894
H	0.185168	-1.930407	0.992371
H	1.018527	-3.397893	1.506171
H	-0.665075	-0.258180	-2.299422
H	3.550471	3.235547	-1.879587
H	2.260271	3.423333	-0.703219
H	-0.541197	1.423757	1.626711
H	-2.704539	0.337560	2.135030
H	-2.373039	-1.684700	-2.987318
H	-3.205553	-2.600907	-1.727938
H	-3.957558	-1.180469	-2.417190
H	4.345682	4.511736	0.093013
H	3.918462	3.174325	1.163699
H	5.218554	2.984478	-0.020214
H	-6.618955	-0.486320	0.254547
H	-5.543432	-0.016838	-1.067045
H	-5.474953	0.843845	0.485576

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	1.773574
S1	C19	1.812948
P2	O5	1.473403
P2	O4	1.594533
P2	N6	1.638841
P2	O3	1.641180
O3	C10	1.368439
O4	C13	1.433412
N6	C7	1.460248
N6	H21	1.008886
C7	H20	1.090624
C7	C9	1.523503
C7	C8	1.522090
C8	H23	1.092896
C8	H24	1.089392
C8	H22	1.090098
C9	H25	1.092167
C9	H27	1.090788
C9	H26	1.089845
C10	C12	1.387272
C10	C14	1.386365
C11	C12	1.389149
C11	C15	1.400438
C11	C17	1.499330
C12	H28	1.083306
C13	H29	1.090366
C13	H30	1.093347
C13	C18	1.512049
C14	H31	1.080793
C14	C16	1.385378
C15	C16	1.389945
C16	H32	1.081980
C17	H33	1.088909
C17	H35	1.090746
C17	H34	1.089265
C18	H38	1.089606
C18	H36	1.090662
C18	H37	1.088605
C19	H41	1.087783
C19	H40	1.088261
C19	H39	1.089001

Total SCF energy

	Value	Units
Total Energy	-1528.82868400	Eh
Nuclear Repulsion	1837.26758565	Eh
Electronic Energy	-3366.09626965	Eh
One Electron Energy	-5750.08986985	Eh
Two Electron Energy	2383.99360019	Eh
Potential Energy	-3052.60061350	Eh
Kinetic Energy	1523.77192950	Eh
Virial Ratio	2.00331858
Dispersion correction	-0.020194470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25141	-4.25577	-0.00436
y	-6.34673	6.27269	-0.07403
z	-3.14954	1.98191	-1.16763
μ [Debye]			2.97387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.828684	Eh
Final Single Point Energy	-1528.84887847
Nuclear Repulsion	1837.26758565	Eh
Dispersion correction	-0.020194470	Eh

Report data

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