Pyriproxyfen_CONF246_water

Title:	Pyriproxyfen_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349065
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_CONF246_water
O	0.831968	-0.162715	-0.591650
O	3.974863	-1.208929	0.714224
O	-3.795645	2.557973	0.633904
N	4.989761	-2.840441	-0.559032
C	3.046433	-0.937747	-0.338911
C	1.826426	-0.391978	0.387295
C	3.632921	0.049673	-1.328130
C	-0.302071	0.478627	-0.225886
C	-1.194653	0.785971	-1.252454
C	-0.613961	0.839421	1.079029
C	-2.675189	1.822028	0.323354
C	4.937364	-2.128523	0.545665
C	-2.371295	1.458624	-0.984051
C	-1.804402	1.505867	1.348172
C	-5.004469	2.212270	0.087565
C	5.839969	-2.278377	1.604463
C	-5.870413	3.251209	-0.224643
C	-5.385908	0.889832	-0.105643
C	6.830579	-3.226098	1.473387
C	5.956331	-3.755051	-0.667743
C	6.899324	-3.990130	0.309183
C	-7.128289	2.963363	-0.734086
C	-6.644332	0.618015	-0.624168
C	-7.519305	1.647808	-0.942806
H	2.775817	-1.866718	-0.845674
H	1.475668	-1.115135	1.131549
H	2.083535	0.538283	0.906685
H	4.543715	-0.338588	-1.781809
H	2.930092	0.247458	-2.136086
H	3.867564	0.998251	-0.842400
H	-0.955399	0.507611	-2.270852
H	0.045969	0.610836	1.903839
H	-3.040280	1.703380	-1.798834
H	-2.040591	1.785268	2.366611
H	5.754365	-1.667090	2.492623
H	-5.561784	4.276664	-0.066858
H	-4.718916	0.075556	0.146659
H	7.548279	-3.371374	2.270100
H	5.972738	-4.319584	-1.592708
H	7.662951	-4.741427	0.168164
H	-7.800372	3.775687	-0.977048
H	-6.941293	-0.411568	-0.775111
H	-8.497865	1.426931	-1.347305

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	1.414158
O1	C8	1.353199
O2	C5	1.429900
O2	C12	1.341817
O3	C11	1.376037
O3	C15	1.370858
N4	C20	1.335136
N4	C12	1.315267
C5	C6	1.521071
C5	C7	1.515757
C5	H25	1.092259
C6	H27	1.096018
C6	H26	1.095400
C7	H30	1.091234
C7	H28	1.089090
C7	H29	1.088981
C8	C10	1.389335
C8	C9	1.394634
C9	C13	1.381662
C9	H31	1.082525
C10	H32	1.080773
C10	C14	1.390589
C11	C14	1.381477
C11	C13	1.390583
C12	C16	1.399359
C13	H33	1.082274
C14	H34	1.082159
C15	C17	1.388066
C15	C18	1.389844
C16	H35	1.081586
C16	C19	1.377194
C17	H36	1.082454
C17	C22	1.387314
C18	C23	1.387942
C18	H37	1.082396
C19	C21	1.394217
C19	H38	1.082104
C20	C21	1.377999
C20	H39	1.083756
C21	H40	1.080491
C22	H41	1.081941
C22	C24	1.388216
C23	H42	1.082133
C23	C24	1.388374
C24	H43	1.081659

Solvation input


CPCM Dielectric	-0.02569641Eh
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	-1054.06709826	Eh
Nuclear Repulsion	1793.71070872	Eh
Electronic Energy	-2847.77780698	Eh
One Electron Energy	-4994.42616317	Eh
Two Electron Energy	2146.64835619	Eh
Potential Energy	-2103.54061416	Eh
Kinetic Energy	1049.47351590	Eh
Virial Ratio	2.00437704
Dispersion correction	-0.017120652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79812	-3.98782	0.81030
y	-1.71652	1.07604	-0.64048
z	-2.73796	3.12379	0.38583
μ [Debye]			2.80253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06709826	Eh
Final Single Point Energy	-1054.08421891
CPCM Dielectric	-0.02569641	Eh
Nuclear Repulsion	1793.71070872	Eh
Dispersion correction	-0.017120652	Eh

Report data

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