Pyriproxyfen_CONF421_gas

Title:	Pyriproxyfen_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349290
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_CONF421_gas
O	1.469172	0.574474	0.418356
O	4.009462	-0.569332	0.930449
O	-3.883249	0.155912	-0.771160
N	4.420796	-1.885877	-0.904496
C	3.822793	0.558079	0.081402
C	2.456450	0.530754	-0.581266
C	4.041094	1.787852	0.941632
C	0.174635	0.481713	0.058712
C	-0.751073	0.411209	1.101084
C	-0.281262	0.455415	-1.253856
C	-2.552825	0.298875	-0.479760
C	4.308463	-1.756685	0.399379
C	-2.101491	0.316735	0.836115
C	-1.644497	0.372070	-1.516532
C	-4.766773	1.085509	-0.315822
C	4.497326	-2.817152	1.294560
C	-6.087803	0.674353	-0.180758
C	-4.409068	2.396215	-0.022197
C	4.820390	-4.047476	0.770399
C	4.733963	-3.083022	-1.393877
C	4.946065	-4.196574	-0.609638
C	-7.046589	1.575640	0.249518
C	-5.380998	3.285328	0.412958
C	-6.700218	2.884646	0.553796
H	4.560270	0.538658	-0.727122
H	2.384179	1.400295	-1.249341
H	2.356611	-0.368438	-1.198102
H	3.343458	1.826249	1.776269
H	5.054668	1.802627	1.339937
H	3.905251	2.689888	0.345101
H	-0.394130	0.420427	2.122507
H	0.402407	0.505106	-2.089804
H	-2.808122	0.252781	1.653848
H	-1.997201	0.355756	-2.539362
H	4.389453	-2.657325	2.358184
H	-6.351742	-0.348746	-0.414376
H	-3.384807	2.726872	-0.132750
H	4.975160	-4.891488	1.429704
H	4.814933	-3.144755	-2.473114
H	5.197556	-5.147450	-1.056487
H	-8.072540	1.247820	0.354249
H	-5.097572	4.304745	0.639977
H	-7.451036	3.584208	0.894711

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	1.405658
O1	C8	1.346764
O2	C5	1.423651
O2	C12	1.334633
O3	C11	1.369445
O3	C15	1.360918
N4	C12	1.315066
N4	C20	1.330685
C5	C6	1.518805
C5	H25	1.094514
C5	C7	1.516573
C6	H26	1.098931
C6	H27	1.094989
C7	H30	1.089941
C7	H29	1.089127
C7	H28	1.088480
C8	C9	1.395867
C8	C10	1.389737
C9	H31	1.082034
C9	C13	1.379407
C10	H32	1.081056
C10	C14	1.390811
C11	C14	1.380331
C11	C13	1.391240
C12	C16	1.400574
C13	H33	1.082638
C14	H34	1.082057
C15	C18	1.390007
C15	C17	1.390112
C16	C19	1.375795
C16	H35	1.080961
C17	C22	1.384459
C17	H36	1.082115
C18	H37	1.081973
C18	C23	1.387274
C19	H38	1.082124
C19	C21	1.393746
C20	H39	1.084029
C20	C21	1.378411
C21	H40	1.080318
C22	H41	1.082132
C22	C24	1.387824
C23	H42	1.082164
C23	C24	1.385901
C24	H43	1.081359

Total SCF energy

	Value	Units
Total Energy	-1054.05742034	Eh
Nuclear Repulsion	1846.60339454	Eh
Electronic Energy	-2900.66081488	Eh
One Electron Energy	-5099.35559920	Eh
Two Electron Energy	2198.69478432	Eh
Potential Energy	-2103.59177143	Eh
Kinetic Energy	1049.53435109	Eh
Virial Ratio	2.00430960
Dispersion correction	-0.017512960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61596	-4.87378	0.74218
y	5.00357	-5.10793	-0.10436
z	0.87528	-0.90039	-0.02510
μ [Debye]			1.90610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05742034	Eh
Final Single Point Energy	-1054.0749333
Nuclear Repulsion	1846.60339454	Eh
Dispersion correction	-0.017512960	Eh

Report data

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