Pyriproxyfen_CONF310_gas

Title:	Pyriproxyfen_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349303
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_CONF310_gas
O	2.336139	1.701444	0.477369
O	3.577174	-0.822669	0.104525
O	-3.118410	2.426106	0.436217
N	2.352990	-2.688284	-0.429796
C	2.996233	-0.134146	-0.998448
C	3.090353	1.344074	-0.653101
C	3.739477	-0.440369	-2.286409
C	0.996072	1.834529	0.379458
C	0.319059	2.078394	1.572844
C	0.268274	1.767893	-0.805503
C	-1.770426	2.192212	0.397828
C	3.206444	-2.078722	0.362695
C	-1.052300	2.249213	1.583455
C	-1.106956	1.954915	-0.793200
C	-3.977974	1.501430	-0.072054
C	3.768705	-2.681297	1.494887
C	-3.672113	0.149203	-0.175308
C	-5.227667	1.966957	-0.464355
C	3.393271	-3.972773	1.785079
C	1.997619	-3.935072	-0.131486
C	2.482097	-4.627138	0.958192
C	-4.623489	-0.726561	-0.677979
C	-6.167882	1.078688	-0.958503
C	-5.871527	-0.272151	-1.074006
H	1.951080	-0.437256	-1.107834
H	4.124670	1.593892	-0.408508
H	2.819116	1.944407	-1.529430
H	4.788235	-0.146466	-2.221991
H	3.691546	-1.503398	-2.514630
H	3.288647	0.095055	-3.123271
H	0.882252	2.127682	2.495396
H	0.745984	1.581567	-1.757232
H	-1.570832	2.435115	2.514856
H	-1.658100	1.910139	-1.723918
H	4.467113	-2.134766	2.113001
H	-2.705654	-0.224643	0.135847
H	-5.452598	3.021827	-0.376570
H	3.803211	-4.471957	2.653288
H	1.290843	-4.399278	-0.809835
H	2.163536	-5.640371	1.155893
H	-4.380609	-1.778314	-0.754864
H	-7.138189	1.449116	-1.262293
H	-6.606419	-0.962317	-1.465138

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	C8	1.350214
O1	C6	1.405174
O2	C5	1.424116
O2	C12	1.334826
O3	C11	1.368664
O3	C15	1.360961
N4	C12	1.314531
N4	C20	1.330322
C5	C6	1.520940
C5	H25	1.093703
C5	C7	1.518232
C6	H26	1.091809
C6	H27	1.096322
C7	H29	1.088307
C7	H30	1.090992
C7	H28	1.091065
C8	C10	1.392215
C8	C9	1.393552
C9	H31	1.081997
C9	C13	1.381998
C10	C14	1.387943
C10	H32	1.081070
C11	C14	1.383853
C11	C13	1.387323
C12	C16	1.400390
C13	H33	1.082101
C14	H34	1.082590
C15	C17	1.390227
C15	C18	1.390089
C16	C19	1.375890
C16	H35	1.080988
C17	H36	1.081953
C17	C22	1.387356
C18	H37	1.082151
C18	C23	1.384633
C19	H38	1.082138
C19	C21	1.393619
C20	H39	1.084056
C20	C21	1.378794
C21	H40	1.080374
C22	H41	1.082167
C22	C24	1.385974
C23	C24	1.387780
C23	H42	1.082128
C24	H43	1.081379

Total SCF energy

	Value	Units
Total Energy	-1054.05569821	Eh
Nuclear Repulsion	1893.32367176	Eh
Electronic Energy	-2947.37936997	Eh
One Electron Energy	-5192.70311690	Eh
Two Electron Energy	2245.32374693	Eh
Potential Energy	-2103.58413575	Eh
Kinetic Energy	1049.52843753	Eh
Virial Ratio	2.00431361
Dispersion correction	-0.018166604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.52543	-3.97555	0.54987
y	-5.19781	4.51269	-0.68512
z	-7.23270	6.90055	-0.33215
μ [Debye]			2.38723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05569821	Eh
Final Single Point Energy	-1054.07386482
Nuclear Repulsion	1893.32367176	Eh
Dispersion correction	-0.018166604	Eh

Report data

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