Pyriproxyfen_CONF453_water

Title:	Pyriproxyfen_CONF453_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349022
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF453_water
O	1.714368	0.759177	0.436952
O	3.983416	-0.762447	0.977275
O	-3.579169	0.578072	-1.073612
N	4.198714	-2.102857	-0.886510
C	4.058268	0.422983	0.178604
C	2.743766	0.679512	-0.532581
C	4.463339	1.542613	1.115415
C	0.429961	0.751656	0.012833
C	0.043320	0.855836	-1.318666
C	-0.548916	0.628452	0.999531
C	-2.268381	0.691512	-0.671029
C	3.996851	-1.976800	0.407670
C	-1.305759	0.831405	-1.653168
C	-1.889121	0.591122	0.663351
C	-4.568829	1.249298	-0.406849
C	3.800091	-3.064612	1.266082
C	-4.371944	2.485983	0.196318
C	-5.824125	0.653842	-0.401421
C	3.816386	-4.327730	0.717565
C	4.209517	-3.334916	-1.400581
C	4.025092	-4.477366	-0.652613
C	-5.442600	3.113439	0.818615
C	-6.886278	1.299047	0.213714
C	-6.700837	2.527337	0.834181
H	4.820563	0.310703	-0.596548
H	2.829317	1.614757	-1.097383
H	2.536233	-0.120790	-1.247850
H	4.531274	2.477562	0.559607
H	3.750918	1.683101	1.928321
H	5.443129	1.346353	1.550432
H	0.768043	0.965866	-2.113500
H	-0.253331	0.543976	2.037737
H	-1.599434	0.912570	-2.691949
H	-2.628736	0.473264	1.445189
H	3.638568	-2.907924	2.324082
H	-3.401334	2.964973	0.185236
H	-5.965559	-0.307589	-0.878896
H	3.665836	-5.193169	1.349317
H	4.376127	-3.400587	-2.469298
H	4.041817	-5.451010	-1.120898
H	-5.286914	4.074910	1.290316
H	-7.861700	0.830431	0.213963
H	-7.529261	3.024444	1.320556

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.416334
O1	C8	1.352640
O2	C5	1.431336
O2	C12	1.341374
O3	C11	1.375902
O3	C15	1.369140
N4	C12	1.315880
N4	C20	1.335049
C5	H25	1.092960
C5	C6	1.516412
C5	C7	1.515014
C6	H26	1.095903
C6	H27	1.093235
C7	H28	1.089802
C7	H29	1.089998
C7	H30	1.089838
C8	C10	1.395332
C8	C9	1.390408
C9	H31	1.081245
C9	C13	1.390145
C10	H32	1.082764
C10	C14	1.382230
C11	C13	1.382320
C11	C14	1.390858
C12	C16	1.399614
C13	H33	1.082543
C14	H34	1.082678
C15	C17	1.389951
C15	C18	1.389376
C16	C19	1.377172
C16	H35	1.081668
C17	H36	1.082422
C17	C22	1.388257
C18	H37	1.082744
C18	C23	1.386669
C19	H38	1.082017
C19	C21	1.394036
C20	H39	1.083618
C20	C21	1.377919
C21	H40	1.080534
C22	H41	1.082204
C22	C24	1.388135
C23	C24	1.388547
C23	H42	1.082150
C24	H43	1.081648

Solvation input


CPCM Dielectric	-0.02826923Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06759851	Eh
Nuclear Repulsion	1854.22139112	Eh
Electronic Energy	-2908.28898963	Eh
One Electron Energy	-5115.95075480	Eh
Two Electron Energy	2207.66176518	Eh
Potential Energy	-2103.53421859	Eh
Kinetic Energy	1049.46662008	Eh
Virial Ratio	2.00438411
Dispersion correction	-0.017556677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57250	-5.03752	0.53498
y	3.74931	-3.89352	-0.14422
z	1.88321	-1.96287	-0.07966
μ [Debye]			1.42282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06759851	Eh
Final Single Point Energy	-1054.08515518
CPCM Dielectric	-0.02826923	Eh
Nuclear Repulsion	1854.22139112	Eh
Dispersion correction	-0.017556677	Eh

Report data

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