Pyriproxyfen_CONF44_gas

Title:	Pyriproxyfen_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349286
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_CONF44_gas
O	2.900392	1.829192	-0.372874
O	2.639627	-0.722732	0.909636
O	-2.604127	1.877452	-0.583407
N	2.394099	-2.105773	-0.905922
C	3.888649	-0.258709	0.406960
C	3.693544	0.724993	-0.744157
C	4.609219	0.364073	1.586012
C	1.550071	1.758502	-0.455560
C	0.853568	0.994288	-1.387114
C	0.835604	2.564747	0.426235
C	-1.233879	1.821561	-0.530619
C	1.909484	-1.586046	0.199943
C	-0.532109	1.021948	-1.415289
C	-0.547510	2.597258	0.390275
C	-3.325624	0.883958	-0.001757
C	0.633858	-1.880313	0.694839
C	-2.775146	-0.083694	0.830398
C	-4.691884	0.879718	-0.266667
C	-0.149843	-2.747721	-0.029276
C	1.626282	-2.952358	-1.589406
C	0.351233	-3.306907	-1.204069
C	-3.600483	-1.049321	1.390981
C	-5.499533	-0.089743	0.300497
C	-4.961245	-1.062862	1.132561
H	4.472010	-1.098954	0.015100
H	4.671107	1.128457	-1.017786
H	3.310009	0.207910	-1.625175
H	4.065896	1.222416	1.978931
H	4.735718	-0.360790	2.389362
H	5.600321	0.701642	1.282095
H	1.365601	0.368419	-2.104211
H	1.375963	3.166842	1.144901
H	-1.065120	0.417989	-2.138208
H	-1.095737	3.226625	1.079389
H	0.288644	-1.417595	1.608925
H	-1.715352	-0.086171	1.045160
H	-5.108450	1.639211	-0.915321
H	-1.151243	-2.982926	0.307065
H	2.062656	-3.359887	-2.494335
H	-0.235579	-3.991427	-1.799271
H	-3.167246	-1.795654	2.045223
H	-6.560657	-0.084562	0.088186
H	-5.596148	-1.818661	1.574376

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	1.354696
O1	C6	1.409325
O2	C12	1.334947
O2	C5	1.424098
O3	C11	1.372403
O3	C15	1.358641
N4	C12	1.314498
N4	C20	1.331690
C5	C7	1.515666
C5	H25	1.095389
C5	C6	1.526698
C6	H26	1.092376
C6	H27	1.091177
C7	H28	1.089191
C7	H30	1.090230
C7	H29	1.089403
C8	C9	1.391737
C8	C10	1.392141
C9	H31	1.080795
C9	C13	1.386239
C10	H32	1.082122
C10	C14	1.383963
C11	C13	1.383656
C11	C14	1.385949
C12	C16	1.399549
C13	H33	1.082349
C14	H34	1.082374
C15	C18	1.391712
C15	C17	1.389913
C16	C19	1.375110
C16	H35	1.081126
C17	H36	1.081338
C17	C22	1.388478
C18	H37	1.082178
C18	C23	1.383411
C19	C21	1.394240
C19	H38	1.082242
C20	C21	1.378383
C20	H39	1.084158
C21	H40	1.080362
C22	C24	1.385149
C22	H41	1.082931
C23	H42	1.082168
C23	C24	1.388901
C24	H43	1.081450

Total SCF energy

	Value	Units
Total Energy	-1054.05341880	Eh
Nuclear Repulsion	2028.92005245	Eh
Electronic Energy	-3082.97347124	Eh
One Electron Energy	-5463.85053002	Eh
Two Electron Energy	2380.87705878	Eh
Potential Energy	-2103.59045973	Eh
Kinetic Energy	1049.53704093	Eh
Virial Ratio	2.00430321
Dispersion correction	-0.023861758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01489	-5.67886	0.33603
y	-4.37994	3.65156	-0.72838
z	3.09268	-3.11560	-0.02292
μ [Debye]			2.03976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0534188	Eh
Final Single Point Energy	-1054.07728055
Nuclear Repulsion	2028.92005245	Eh
Dispersion correction	-0.023861758	Eh

Report data

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