Pyriproxyfen_CONF124_gas

Title:	Pyriproxyfen_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349360
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_CONF124_gas
O	2.385315	2.010691	-0.152478
O	2.797806	-0.573518	1.157941
O	-2.851607	0.820272	-1.364802
N	3.481205	-2.014690	-0.492791
C	3.853868	0.321854	0.819355
C	3.491798	1.173943	-0.391323
C	4.126182	1.151320	2.058887
C	1.125118	1.626066	-0.455511
C	0.119330	2.495055	-0.031523
C	0.771052	0.488266	-1.170713
C	-1.554856	1.088659	-1.016618
C	2.641322	-1.706967	0.471242
C	-1.207356	2.236001	-0.313253
C	-0.565820	0.220803	-1.437175
C	-3.819306	0.785460	-0.410471
C	1.554196	-2.513560	0.829435
C	-5.121093	1.016620	-0.840746
C	-3.566851	0.499771	0.926729
C	1.374347	-3.688464	0.137471
C	3.294965	-3.158360	-1.148906
C	2.264749	-4.033012	-0.878591
C	-6.165066	0.964093	0.067005
C	-4.623221	0.459446	1.825220
C	-5.924058	0.691132	1.406262
H	4.750891	-0.245056	0.550566
H	4.334993	1.838350	-0.596787
H	3.365121	0.549774	-1.278558
H	4.952144	1.838796	1.873493
H	3.256746	1.738698	2.351749
H	4.407087	0.511515	2.894933
H	0.392224	3.388052	0.515437
H	1.507668	-0.214418	-1.532161
H	-1.971420	2.929550	0.014239
H	-0.833929	-0.671518	-1.987284
H	0.884178	-2.204202	1.618993
H	-5.303551	1.234062	-1.884991
H	-2.558420	0.309638	1.269702
H	0.543842	-4.337500	0.382341
H	4.011610	-3.374492	-1.933018
H	2.154472	-4.947880	-1.442570
H	-7.175097	1.145663	-0.276457
H	-4.420772	0.240155	2.865487
H	-6.741175	0.658611	2.113968

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	1.351984
O1	C6	1.407657
O2	C12	1.334447
O2	C5	1.425342
O3	C15	1.359559
O3	C11	1.369243
N4	C20	1.331598
N4	C12	1.315088
C5	C7	1.516116
C5	C6	1.524104
C5	H25	1.094662
C6	H27	1.092163
C6	H26	1.092991
C7	H30	1.089601
C7	H29	1.089358
C7	H28	1.090508
C8	C9	1.395176
C8	C10	1.389772
C9	H31	1.082165
C9	C13	1.380788
C10	C14	1.389160
C10	H32	1.080284
C11	C13	1.389918
C11	C14	1.381389
C12	C16	1.400263
C13	H33	1.082615
C14	H34	1.082007
C15	C17	1.390403
C15	C18	1.390488
C16	H35	1.080754
C16	C19	1.375340
C17	H36	1.082137
C17	C22	1.384432
C18	H37	1.081995
C18	C23	1.387382
C19	C21	1.394242
C19	H38	1.082103
C20	H39	1.084032
C20	C21	1.378199
C21	H40	1.080378
C22	H41	1.082172
C22	C24	1.387877
C23	H42	1.082234
C23	C24	1.386139
C24	H43	1.081474

Total SCF energy

	Value	Units
Total Energy	-1054.05483311	Eh
Nuclear Repulsion	1948.18639110	Eh
Electronic Energy	-3002.24122420	Eh
One Electron Energy	-5302.50863679	Eh
Two Electron Energy	2300.26741258	Eh
Potential Energy	-2103.58215183	Eh
Kinetic Energy	1049.52731873	Eh
Virial Ratio	2.00431386
Dispersion correction	-0.020481608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46649	-4.98011	0.48639
y	-0.15379	-0.40823	-0.56202
z	5.26563	-5.01159	0.25404
μ [Debye]			1.99652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05483311	Eh
Final Single Point Energy	-1054.07531471
Nuclear Repulsion	1948.1863911	Eh
Dispersion correction	-0.020481608	Eh

Report data

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