Pyriproxyfen_CONF113_water

Title:	Pyriproxyfen_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349090
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_CONF113_water
O	2.452594	2.025078	-0.508846
O	2.649130	-0.428516	1.150663
O	-2.786442	0.511348	-1.343238
N	3.564525	-2.105863	-0.136709
C	3.744734	0.440352	0.842382
C	3.547780	1.124961	-0.501671
C	3.853875	1.417266	1.993945
C	1.184566	1.570981	-0.699226
C	0.850889	0.401095	-1.373303
C	0.164232	2.391299	-0.221561
C	-1.489186	0.875605	-1.068102
C	2.568663	-1.643660	0.588752
C	-0.482249	0.051669	-1.540753
C	-1.165408	2.057225	-0.413558
C	-3.766630	0.653281	-0.397572
C	1.393066	-2.362681	0.831284
C	-5.047583	0.912079	-0.869760
C	-3.534362	0.497792	0.964036
C	1.283060	-3.618734	0.277322
C	3.439813	-3.324889	-0.666129
C	2.329342	-4.122339	-0.494004
C	-6.100177	1.018692	0.026744
C	-4.596574	0.619510	1.849686
C	-5.880530	0.880499	1.390616
H	4.670973	-0.134415	0.769842
H	4.431831	1.733581	-0.697374
H	3.485513	0.396878	-1.312908
H	2.943916	2.001655	2.130827
H	4.063542	0.892250	2.925566
H	4.676135	2.109336	1.813146
H	1.604739	-0.259253	-1.778033
H	0.414925	3.307838	0.297554
H	-0.732122	-0.865775	-2.058431
H	-1.937540	2.721073	-0.046031
H	0.601179	-1.935105	1.431342
H	-5.216371	1.025400	-1.933146
H	-2.542208	0.282720	1.339605
H	0.387966	-4.204763	0.439103
H	4.277687	-3.670511	-1.260058
H	2.278709	-5.101340	-0.948332
H	-7.096016	1.218953	-0.346485
H	-4.413567	0.503338	2.909859
H	-6.701672	0.973103	2.088558

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	1.360273
O1	C6	1.417637
O2	C12	1.341191
O2	C5	1.431893
O3	C11	1.375229
O3	C15	1.369379
N4	C12	1.315928
N4	C20	1.334864
C5	H25	1.092492
C5	C7	1.514057
C5	C6	1.521170
C6	H27	1.091828
C6	H26	1.090992
C7	H29	1.089734
C7	H28	1.090079
C7	H30	1.089844
C8	C9	1.390810
C8	C10	1.393616
C9	H31	1.080813
C9	C13	1.388307
C10	C14	1.384345
C10	H32	1.082761
C11	C14	1.389059
C11	C13	1.384266
C12	C16	1.399229
C13	H33	1.082650
C14	H34	1.082570
C15	C18	1.390001
C15	C17	1.389525
C16	C19	1.377187
C16	H35	1.081654
C17	H36	1.082645
C17	C22	1.386737
C18	H37	1.082441
C18	C23	1.388339
C19	C21	1.394011
C19	H38	1.082033
C20	C21	1.377933
C20	H39	1.083623
C21	H40	1.080472
C22	C24	1.388340
C22	H41	1.082174
C23	H42	1.082106
C23	C24	1.388310
C24	H43	1.081653

Solvation input


CPCM Dielectric	-0.02719821Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06489151	Eh
Nuclear Repulsion	1954.94837544	Eh
Electronic Energy	-3009.01326695	Eh
One Electron Energy	-5317.24012590	Eh
Two Electron Energy	2308.22685895	Eh
Potential Energy	-2103.52992341	Eh
Kinetic Energy	1049.46503191	Eh
Virial Ratio	2.00438305
Dispersion correction	-0.020909202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94724	-4.59752	0.34972
y	0.76899	-1.50843	-0.73944
z	5.45777	-5.07167	0.38610
μ [Debye]			2.29909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06489151	Eh
Final Single Point Energy	-1054.08580071
CPCM Dielectric	-0.02719821	Eh
Nuclear Repulsion	1954.94837544	Eh
Dispersion correction	-0.020909202	Eh

Report data

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