Pyriproxyfen_CONF452_water

Title:	Pyriproxyfen_CONF452_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349023
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_CONF452_water
O	1.619964	0.673434	0.133357
O	4.181721	-0.528273	0.167081
O	-3.764265	1.167966	1.180304
N	3.935589	-2.633816	-0.738467
C	3.621823	0.070490	-1.006523
C	2.109145	-0.025519	-0.996711
C	4.132905	1.496363	-1.047714
C	0.282118	0.757008	0.313405
C	-0.152692	1.565461	1.362472
C	-0.658365	0.092304	-0.468802
C	-2.436110	1.045096	0.839696
C	4.318896	-1.859513	0.253969
C	-1.503729	1.715414	1.618766
C	-2.013727	0.230508	-0.197304
C	-4.698440	1.449870	0.220276
C	4.892680	-2.347242	1.433802
C	-5.994993	1.020123	0.477368
C	-4.410155	2.168419	-0.934147
C	5.062164	-3.708728	1.550566
C	4.107199	-3.950978	-0.606790
C	4.661528	-4.542197	0.507278
C	-7.005957	1.312947	-0.425131
C	-5.432036	2.445140	-1.832404
C	-6.730912	2.021926	-1.587124
H	3.963974	-0.460410	-1.897909
H	1.728611	0.416421	-1.924513
H	1.793188	-1.072155	-0.973190
H	3.704292	2.016235	-1.904279
H	3.875418	2.056880	-0.149181
H	5.216668	1.512983	-1.160418
H	0.573170	2.086154	1.974189
H	-0.362588	-0.546374	-1.289350
H	-1.831693	2.350663	2.431666
H	-2.729857	-0.306118	-0.806874
H	5.193049	-1.668725	2.220767
H	-6.208120	0.463185	1.381093
H	-3.406297	2.516791	-1.139252
H	5.503902	-4.122896	2.447272
H	3.777858	-4.556606	-1.442779
H	4.776603	-5.615141	0.561948
H	-8.013611	0.976362	-0.219091
H	-5.204313	3.003621	-2.730977
H	-7.520142	2.243049	-2.292904

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	1.415940
O1	C8	1.352492
O2	C5	1.431555
O2	C12	1.341106
O3	C11	1.376629
O3	C15	1.368871
N4	C20	1.334805
N4	C12	1.315826
C5	C6	1.515754
C5	H25	1.092470
C5	C7	1.515261
C6	H27	1.093540
C6	H26	1.095871
C7	H30	1.089734
C7	H28	1.089807
C7	H29	1.089881
C8	C10	1.392188
C8	C9	1.393986
C9	H31	1.082679
C9	C13	1.383284
C10	C14	1.389179
C10	H32	1.081061
C11	C14	1.384677
C11	C13	1.387664
C12	C16	1.399683
C13	H33	1.082547
C14	H34	1.082767
C15	C18	1.390005
C15	C17	1.389902
C16	H35	1.081629
C16	C19	1.376954
C17	C22	1.386470
C17	H36	1.082738
C18	C23	1.388409
C18	H37	1.082202
C19	H38	1.082012
C19	C21	1.394141
C20	C21	1.377668
C20	H39	1.083572
C21	H40	1.080481
C22	C24	1.388715
C22	H41	1.082178
C23	H42	1.082216
C23	C24	1.387931
C24	H43	1.081621

Solvation input


CPCM Dielectric	-0.02825660Eh
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	-1054.06802468	Eh
Nuclear Repulsion	1840.10357512	Eh
Electronic Energy	-2894.17159980	Eh
One Electron Energy	-5087.56471486	Eh
Two Electron Energy	2193.39311506	Eh
Potential Energy	-2103.53596160	Eh
Kinetic Energy	1049.46793692	Eh
Virial Ratio	2.00438326
Dispersion correction	-0.017367478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67669	-4.12193	0.55476
y	1.39046	-2.02984	-0.63937
z	-6.47247	5.55116	-0.92131
μ [Debye]			3.18017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06802468	Eh
Final Single Point Energy	-1054.08539216
CPCM Dielectric	-0.0282566	Eh
Nuclear Repulsion	1840.10357512	Eh
Dispersion correction	-0.017367478	Eh

Report data

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