Fenamiphos_CONF15_gas

Title:	Fenamiphos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383734
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_CONF15_gas
S	-4.595985	-0.892943	-0.023376
P	2.211194	0.362907	0.710062
O	0.965783	1.126438	-0.011746
O	3.405632	1.141787	-0.017374
O	2.222697	0.386074	2.183291
N	2.182358	-1.145986	0.067088
C	2.189343	-1.487799	-1.349458
C	1.073500	-2.477975	-1.655923
C	3.554955	-2.010768	-1.777010
C	-0.317921	0.647628	0.013596
C	-2.182132	-0.431777	1.104846
C	-0.875982	0.036659	1.128527
C	4.042908	2.262785	0.603740
C	-1.073609	0.810828	-1.132735
C	-2.946052	-0.272068	-0.060983
C	-2.381948	0.355581	-1.164631
C	-2.764668	-1.091788	2.318209
C	3.164299	3.493722	0.658950
C	-5.233087	-0.466826	-1.649593
H	1.987536	-0.567753	-1.903115
H	2.396162	-1.893888	0.708865
H	1.224098	-3.415460	-1.115824
H	0.103712	-2.073134	-1.368376
H	1.045481	-2.714311	-2.720095
H	3.805687	-2.930271	-1.242939
H	4.332962	-1.276549	-1.571065
H	3.571961	-2.237570	-2.843604
H	-0.296889	-0.066988	2.037601
H	4.377425	1.987668	1.606433
H	4.928819	2.453715	-0.001724
H	-0.642272	1.294043	-1.999623
H	-2.950329	0.497952	-2.072693
H	-2.040679	-1.131104	3.130149
H	-3.643959	-0.555288	2.681140
H	-3.081495	-2.115080	2.104671
H	2.315879	3.355541	1.328306
H	3.746708	4.335055	1.036404
H	2.786389	3.759178	-0.327485
H	-4.682535	-0.960746	-2.448947
H	-5.241940	0.609567	-1.815162
H	-6.260828	-0.824303	-1.672024

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	1.763286
S1	C19	1.797792
P2	O5	1.473456
P2	O4	1.600781
P2	N6	1.640428
P2	O3	1.629428
O3	C10	1.370327
O4	C13	1.431272
N6	C7	1.457219
N6	H21	1.008438
C7	C9	1.523546
C7	H20	1.092587
C7	C8	1.522982
C8	H24	1.090459
C8	H22	1.092367
C8	H23	1.089527
C9	H26	1.089397
C9	H27	1.090574
C9	H25	1.092513
C10	C14	1.382669
C10	C12	1.388447
C11	C15	1.402939
C11	C17	1.499071
C11	C12	1.387812
C12	H28	1.082824
C13	C18	1.513343
C13	H30	1.089899
C13	H29	1.092238
C14	C16	1.385647
C14	H31	1.082147
C15	C16	1.389315
C16	H32	1.080696
C17	H33	1.088555
C17	H34	1.092110
C17	H35	1.092293
C18	H37	1.090648
C18	H36	1.089471
C18	H38	1.089191
C19	H39	1.089051
C19	H41	1.088368
C19	H40	1.089088

Total SCF energy

	Value	Units
Total Energy	-1528.83103308	Eh
Nuclear Repulsion	1845.58242538	Eh
Electronic Energy	-3374.41345846	Eh
One Electron Energy	-5766.66253488	Eh
Two Electron Energy	2392.24907641	Eh
Potential Energy	-3052.58772902	Eh
Kinetic Energy	1523.75669594	Eh
Virial Ratio	2.00333015
Dispersion correction	-0.019927858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26394	-4.22510	0.03884
y	-4.25901	4.03255	-0.22646
z	-9.36347	7.97931	-1.38417
μ [Debye]			3.56641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83103308	Eh
Final Single Point Energy	-1528.85096094
Nuclear Repulsion	1845.58242538	Eh
Dispersion correction	-0.019927858	Eh

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