Pyriproxyfen_CONF172_gas

Title:	Pyriproxyfen_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349333
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_CONF172_gas
O	1.958490	1.451543	-1.274405
O	3.036650	-0.456041	0.519302
O	-3.027463	0.102016	0.632217
N	4.127047	-2.314484	-0.265447
C	3.887880	0.383740	-0.249738
C	3.109451	1.665697	-0.496406
C	5.190961	0.659507	0.478367
C	0.767481	1.127229	-0.721058
C	-0.217701	0.727889	-1.623692
C	0.454491	1.194081	0.631677
C	-1.793972	0.473063	0.164641
C	3.118193	-1.783663	0.387773
C	-1.486168	0.398294	-1.187232
C	-0.826080	0.875823	1.065259
C	-4.122266	0.831624	0.286714
C	2.093727	-2.536174	0.972730
C	-4.058045	2.124522	-0.219611
C	-5.355828	0.222388	0.491695
C	2.162974	-3.905513	0.854362
C	4.173754	-3.639693	-0.376087
C	3.226717	-4.483958	0.164245
C	-5.234937	2.795277	-0.522759
C	-6.519442	0.907406	0.188762
C	-6.468303	2.196271	-0.324839
H	4.101609	-0.091861	-1.211311
H	2.890232	2.174778	0.448536
H	3.740564	2.342479	-1.076386
H	5.747139	-0.263893	0.626988
H	5.819217	1.334593	-0.104387
H	5.014128	1.117740	1.452490
H	0.026997	0.669364	-2.676077
H	1.187949	1.477375	1.371768
H	-2.236673	0.079264	-1.899314
H	-1.066448	0.930882	2.119052
H	1.276257	-2.042127	1.479285
H	-3.104908	2.611957	-0.374910
H	-5.391046	-0.783905	0.888150
H	1.388282	-4.524332	1.287801
H	5.019498	-4.038243	-0.924811
H	3.311770	-5.554847	0.049095
H	-5.178750	3.802057	-0.915640
H	-7.474791	0.425435	0.350451
H	-7.379571	2.726630	-0.565277

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	1.405651
O1	C8	1.352729
O2	C5	1.421706
O2	C12	1.336611
O3	C15	1.360255
O3	C11	1.370330
N4	C12	1.313870
N4	C20	1.330640
C5	H25	1.093846
C5	C6	1.519938
C5	C7	1.517961
C6	H27	1.092115
C6	H26	1.095507
C7	H29	1.090894
C7	H28	1.088159
C7	H30	1.090946
C8	C10	1.390081
C8	C9	1.394562
C9	C13	1.381354
C9	H31	1.082043
C10	H32	1.079792
C10	C14	1.388936
C11	C14	1.382079
C11	C13	1.388486
C12	C16	1.399278
C13	H33	1.082635
C14	H34	1.082261
C15	C18	1.390993
C15	C17	1.389991
C16	C19	1.376189
C16	H35	1.081174
C17	H36	1.081749
C17	C22	1.388123
C18	H37	1.082147
C18	C23	1.383841
C19	H38	1.082106
C19	C21	1.393703
C20	H39	1.084077
C20	C21	1.378993
C21	H40	1.080415
C22	C24	1.385342
C22	H41	1.082182
C23	C24	1.388371
C23	H42	1.082188
C24	H43	1.081434

Total SCF energy

	Value	Units
Total Energy	-1054.05451170	Eh
Nuclear Repulsion	1907.93471980	Eh
Electronic Energy	-2961.98923150	Eh
One Electron Energy	-5222.10326223	Eh
Two Electron Energy	2260.11403073	Eh
Potential Energy	-2103.58495126	Eh
Kinetic Energy	1049.53043956	Eh
Virial Ratio	2.00431057
Dispersion correction	-0.019287983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14601	-6.55879	0.58721
y	2.78500	-2.84761	-0.06261
z	0.62352	-0.50443	0.11909
μ [Debye]			1.53125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0545117	Eh
Final Single Point Energy	-1054.07379968
Nuclear Repulsion	1907.9347198	Eh
Dispersion correction	-0.019287983	Eh

Report data

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