Pyriproxyfen_CONF163_gas

Title:	Pyriproxyfen_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349338
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_CONF163_gas
O	2.163976	1.950800	-0.433695
O	2.767553	-0.546674	0.686751
O	-2.930362	-0.146090	-0.500332
N	4.015488	-2.079203	-0.472895
C	3.789293	0.430886	0.544654
C	3.087599	1.778388	0.614158
C	4.838518	0.285133	1.630346
C	0.919120	1.418348	-0.361877
C	0.225826	1.169732	0.819469
C	0.295298	1.154818	-1.576408
C	-1.678078	0.405680	-0.436572
C	2.856926	-1.701094	0.019169
C	-1.060981	0.659363	0.779691
C	-0.998219	0.661290	-1.615506
C	-3.978502	0.501328	0.078897
C	1.679874	-2.446283	-0.108259
C	-5.078024	-0.278617	0.419660
C	-3.998908	1.873364	0.302444
C	1.757564	-3.647023	-0.776951
C	4.070356	-3.240137	-1.120511
C	2.980131	-4.066256	-1.298001
C	-6.193302	0.316013	0.984970
C	-5.121684	2.452224	0.875736
C	-6.221776	1.683219	1.221213
H	4.263402	0.327153	-0.435822
H	2.636621	1.925461	1.601597
H	3.832158	2.566945	0.489407
H	5.350041	-0.670640	1.535682
H	5.588081	1.073704	1.548786
H	4.392646	0.341963	2.624358
H	0.674561	1.348790	1.785976
H	0.832517	1.343496	-2.496495
H	-1.584853	0.459554	1.706036
H	-1.476174	0.460823	-2.565431
H	0.749671	-2.066930	0.292605
H	-5.049658	-1.345017	0.237825
H	-3.151738	2.489342	0.031515
H	0.870002	-4.252952	-0.903536
H	5.042071	-3.516428	-1.513838
H	3.077972	-5.001506	-1.830221
H	-7.044900	-0.297885	1.247517
H	-5.131837	3.520529	1.048084
H	-7.092510	2.143140	1.668065

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	1.407409
O1	C8	1.355850
O2	C5	1.421185
O2	C12	1.336540
O3	C11	1.369938
O3	C15	1.361343
N4	C12	1.314290
N4	C20	1.330483
C5	C6	1.520844
C5	H25	1.094017
C5	C7	1.516853
C6	H26	1.095467
C6	H27	1.091674
C7	H29	1.091027
C7	H30	1.090913
C7	H28	1.088172
C8	C9	1.392137
C8	C10	1.390571
C9	C13	1.384894
C9	H31	1.080537
C10	H32	1.082018
C10	C14	1.385022
C11	C13	1.387249
C11	C14	1.384713
C12	C16	1.398927
C13	H33	1.082811
C14	H34	1.082121
C15	C17	1.390461
C15	C18	1.390278
C16	C19	1.376576
C16	H35	1.081609
C17	C22	1.384560
C17	H36	1.082163
C18	C23	1.387216
C18	H37	1.081910
C19	C21	1.393528
C19	H38	1.082100
C20	H39	1.084100
C20	C21	1.379335
C21	H40	1.080520
C22	H41	1.082137
C22	C24	1.387759
C23	H42	1.082166
C23	C24	1.385975
C24	H43	1.081380

Total SCF energy

	Value	Units
Total Energy	-1054.05328052	Eh
Nuclear Repulsion	1934.81970271	Eh
Electronic Energy	-2988.87298323	Eh
One Electron Energy	-5275.89462830	Eh
Two Electron Energy	2287.02164507	Eh
Potential Energy	-2103.58651449	Eh
Kinetic Energy	1049.53323397	Eh
Virial Ratio	2.00430672
Dispersion correction	-0.020146791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35177	-5.95582	0.39594
y	1.65082	-1.73678	-0.08596
z	5.27287	-4.92880	0.34407
μ [Debye]			1.35109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05328052	Eh
Final Single Point Energy	-1054.07342731
Nuclear Repulsion	1934.81970271	Eh
Dispersion correction	-0.020146791	Eh

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