Pyriproxyfen_CONF61_water

Title:	Pyriproxyfen_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349000
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_CONF61_water
O	2.434436	1.525195	0.274796
O	3.994266	-0.716895	-0.221220
O	-2.772793	-0.265848	0.418937
N	2.072334	-1.975708	-0.080129
C	3.531011	0.037098	-1.346804
C	3.245517	1.462216	-0.885745
C	4.612992	0.030822	-2.403658
C	1.139085	1.121436	0.224145
C	0.403742	0.975028	-0.947569
C	0.538122	0.841073	1.448453
C	-1.496474	0.242866	0.329401
C	3.104119	-1.413884	0.513673
C	-0.907496	0.524455	-0.893011
C	-0.776902	0.412882	1.502346
C	-3.799887	0.368577	-0.227527
C	3.361615	-1.531856	1.880250
C	-3.821878	1.741714	-0.443416
C	-4.867155	-0.425528	-0.629082
C	2.470720	-2.259033	2.642709
C	1.210579	-2.657297	0.672382
C	1.358289	-2.832352	2.033606
C	-4.919106	2.311017	-1.075300
C	-5.960416	0.159750	-1.249978
C	-5.991025	1.528577	-1.482206
H	2.631281	-0.426099	-1.753606
H	4.178854	1.950421	-0.600871
H	2.819456	2.037303	-1.713920
H	5.547427	0.447646	-2.025371
H	4.802899	-0.981181	-2.759852
H	4.300367	0.628578	-3.259860
H	0.834325	1.185941	-1.917087
H	1.105882	0.954503	2.363225
H	-1.458893	0.393800	-1.815703
H	-1.235641	0.195182	2.458434
H	4.228069	-1.056515	2.319524
H	-2.999588	2.369280	-0.124774
H	-4.840012	-1.493657	-0.454154
H	2.634151	-2.368415	3.706709
H	0.364294	-3.090667	0.152305
H	0.631053	-3.397877	2.598424
H	-4.932238	3.379781	-1.244675
H	-6.788866	-0.463444	-1.560520
H	-6.842132	1.980673	-1.973355

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	1.417277
O1	C8	1.357763
O2	C12	1.348415
O2	C5	1.431800
O3	C11	1.376879
O3	C15	1.369428
N4	C12	1.316369
N4	C20	1.331712
C5	H25	1.090666
C5	C6	1.524809
C5	C7	1.512502
C6	H26	1.091153
C6	H27	1.094590
C7	H30	1.090013
C7	H28	1.090877
C7	H29	1.089536
C8	C10	1.392368
C8	C9	1.391071
C9	H31	1.081597
C9	C13	1.387565
C10	C14	1.384030
C10	H32	1.082601
C11	C13	1.385813
C11	C14	1.386539
C12	C16	1.395620
C13	H33	1.082806
C14	H34	1.082561
C15	C18	1.389572
C15	C17	1.390179
C16	H35	1.081505
C16	C19	1.379791
C17	H36	1.082374
C17	C22	1.388270
C18	H37	1.082699
C18	C23	1.386824
C19	H38	1.082021
C19	C21	1.391835
C20	C21	1.380360
C20	H39	1.083738
C21	H40	1.080606
C22	H41	1.082182
C22	C24	1.388090
C23	H42	1.082191
C23	C24	1.388724
C24	H43	1.081666

Solvation input


CPCM Dielectric	-0.03048014Eh
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	-1054.06478422	Eh
Nuclear Repulsion	1987.08564855	Eh
Electronic Energy	-3041.15043276	Eh
One Electron Energy	-5382.00290937	Eh
Two Electron Energy	2340.85247661	Eh
Potential Energy	-2103.54361094	Eh
Kinetic Energy	1049.47882672	Eh
Virial Ratio	2.00436975
Dispersion correction	-0.022519677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64476	-4.50262	0.14213
y	2.60830	-2.08748	0.52081
z	-6.83471	6.38402	-0.45069
μ [Debye]			1.78754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06478422	Eh
Final Single Point Energy	-1054.0873039
CPCM Dielectric	-0.03048014	Eh
Nuclear Repulsion	1987.08564855	Eh
Dispersion correction	-0.022519677	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License