Pyriproxyfen_CONF103_gas

Title:	Pyriproxyfen_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349371
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_CONF103_gas
O	2.670240	1.975740	-0.033657
O	2.557439	-0.754115	1.022979
O	-2.712360	1.431574	-1.061692
N	3.026454	-2.047152	-0.814250
C	3.768930	-0.028294	0.831279
C	3.639567	0.988888	-0.297872
C	4.089465	0.618188	2.164599
C	1.364163	1.761652	-0.318567
C	0.453660	2.547219	0.387158
C	0.888788	0.875761	-1.278596
C	-1.371570	1.536032	-0.793831
C	2.202509	-1.699590	0.149894
C	-0.903013	2.441189	0.149433
C	-0.476582	0.758120	-1.502497
C	-3.535302	0.904410	-0.116867
C	0.935083	-2.269308	0.320197
C	-3.084889	0.154824	0.963804
C	-4.896975	1.131282	-0.289073
C	0.542307	-3.236401	-0.575275
C	2.632916	-2.989529	-1.668605
C	1.406688	-3.615545	-1.601307
C	-4.005984	-0.357913	1.867031
C	-5.801678	0.610089	0.619166
C	-5.363775	-0.136058	1.705127
H	4.574131	-0.714217	0.548123
H	4.591215	1.518467	-0.382858
H	3.479405	0.483453	-1.252421
H	4.225694	-0.137583	2.937081
H	5.014581	1.189833	2.090544
H	3.299468	1.296601	2.483206
H	0.823439	3.247011	1.125044
H	1.555572	0.257991	-1.863357
H	-1.599807	3.058183	0.702584
H	-0.841116	0.055878	-2.240509
H	0.292675	-1.937705	1.123656
H	-2.028270	-0.029374	1.106247
H	-5.233876	1.716448	-1.134743
H	-0.434467	-3.692826	-0.483735
H	3.341318	-3.244758	-2.448494
H	1.131423	-4.369835	-2.324129
H	-3.649538	-0.939084	2.707637
H	-6.858769	0.794370	0.478807
H	-6.073120	-0.537674	2.415762

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	1.408290
O1	C8	1.353826
O2	C5	1.425228
O2	C12	1.334982
O3	C15	1.359349
O3	C11	1.371269
N4	C12	1.315013
N4	C20	1.331491
C5	C6	1.525246
C5	C7	1.516055
C5	H25	1.094996
C6	H26	1.092388
C6	H27	1.091916
C7	H29	1.090001
C7	H30	1.088967
C7	H28	1.089255
C8	C10	1.390122
C8	C9	1.394338
C9	H31	1.082091
C9	C13	1.381419
C10	H32	1.080827
C10	C14	1.388599
C11	C14	1.381433
C11	C13	1.388741
C12	C16	1.399982
C13	H33	1.082672
C14	H34	1.081985
C15	C18	1.391143
C15	C17	1.390180
C16	H35	1.080831
C16	C19	1.375286
C17	H36	1.081972
C17	C22	1.388213
C18	C23	1.383845
C18	H37	1.082164
C19	H38	1.082031
C19	C21	1.394147
C20	H39	1.084067
C20	C21	1.378427
C21	H40	1.080368
C22	H41	1.082327
C22	C24	1.385290
C23	H42	1.082174
C23	C24	1.388454
C24	H43	1.081419

Total SCF energy

	Value	Units
Total Energy	-1054.05420950	Eh
Nuclear Repulsion	1988.64844350	Eh
Electronic Energy	-3042.70265301	Eh
One Electron Energy	-5383.36130763	Eh
Two Electron Energy	2340.65865463	Eh
Potential Energy	-2103.58718526	Eh
Kinetic Energy	1049.53297576	Eh
Virial Ratio	2.00430785
Dispersion correction	-0.021939642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42724	-5.00935	0.41789
y	-2.48566	1.82794	-0.65772
z	5.14504	-5.03314	0.11190
μ [Debye]			2.00102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0542095	Eh
Final Single Point Energy	-1054.07614915
Nuclear Repulsion	1988.6484435	Eh
Dispersion correction	-0.021939642	Eh

Report data

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