Pyriproxyfen_CONF189_gas

Title:	Pyriproxyfen_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349326
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_CONF189_gas
O	2.245987	1.711420	-1.128892
O	2.872165	-0.640138	0.374813
O	-2.839904	2.084097	0.948391
N	3.492273	-2.599155	-0.644253
C	3.867770	0.067062	-0.354681
C	3.425293	1.520331	-0.388763
C	5.231527	-0.072026	0.299124
C	1.028699	1.759841	-0.542217
C	-0.029592	2.069022	-1.397330
C	0.764112	1.552797	0.806649
C	-1.580846	1.948236	0.427572
C	2.676701	-1.942215	0.148919
C	-1.321781	2.165669	-0.920240
C	-0.538609	1.642990	1.281529
C	-3.862449	1.337834	0.451372
C	1.584979	-2.534158	0.794916
C	-5.146199	1.825112	0.670989
C	-3.678609	0.131533	-0.214725
C	1.372240	-3.877385	0.585657
C	3.267727	-3.895994	-0.840221
C	2.230478	-4.587975	-0.251250
C	-6.241049	1.106320	0.222704
C	-4.786557	-0.572777	-0.664160
C	-6.069819	-0.093809	-0.453084
H	3.912836	-0.315195	-1.378474
H	3.350714	1.928839	0.625261
H	4.200291	2.094712	-0.902102
H	5.220936	0.296635	1.325949
H	5.547881	-1.112895	0.308101
H	5.979515	0.495322	-0.256096
H	0.175265	2.241171	-2.445812
H	1.544109	1.290937	1.505233
H	-2.128162	2.414636	-1.598364
H	-0.740244	1.476324	2.331672
H	0.935754	-1.940867	1.423777
H	-5.274756	2.764337	1.192965
H	-2.684636	-0.261455	-0.382796
H	0.539116	-4.373131	1.066385
H	3.961264	-4.400021	-1.503501
H	2.093566	-5.643104	-0.438747
H	-7.236273	1.493983	0.396981
H	-4.637555	-1.510428	-1.183583
H	-6.926989	-0.649371	-0.808222

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	1.405371
O1	C8	1.352155
O2	C12	1.335904
O2	C5	1.422506
O3	C11	1.369284
O3	C15	1.359976
N4	C12	1.313716
N4	C20	1.330645
C5	H25	1.093757
C5	C6	1.519519
C5	C7	1.518763
C6	H27	1.092727
C6	H26	1.095758
C7	H30	1.090706
C7	H28	1.091051
C7	H29	1.087919
C8	C9	1.395275
C8	C10	1.390077
C9	C13	1.380836
C9	H31	1.082089
C10	C14	1.389506
C10	H32	1.079345
C11	C13	1.389600
C11	C14	1.381548
C12	C16	1.399845
C13	H33	1.082630
C14	H34	1.082236
C15	C18	1.390196
C15	C17	1.390570
C16	H35	1.081182
C16	C19	1.375975
C17	H36	1.082187
C17	C22	1.384311
C18	C23	1.387657
C18	H37	1.081975
C19	C21	1.393529
C19	H38	1.082109
C20	H39	1.083964
C20	C21	1.378989
C21	H40	1.080369
C22	H41	1.082186
C22	C24	1.387919
C23	H42	1.082216
C23	C24	1.385902
C24	H43	1.081440

Total SCF energy

	Value	Units
Total Energy	-1054.05514360	Eh
Nuclear Repulsion	1911.77780214	Eh
Electronic Energy	-2965.83294575	Eh
One Electron Energy	-5229.68321074	Eh
Two Electron Energy	2263.85026500	Eh
Potential Energy	-2103.58228578	Eh
Kinetic Energy	1049.52714218	Eh
Virial Ratio	2.00431433
Dispersion correction	-0.018963518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42893	-6.87987	0.54906
y	-3.72249	3.11965	-0.60284
z	-0.08269	0.15450	0.07181
μ [Debye]			2.08061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0551436	Eh
Final Single Point Energy	-1054.07410712
Nuclear Repulsion	1911.77780214	Eh
Dispersion correction	-0.018963518	Eh

Report data

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