Pyriproxyfen_CONF309_octanol

Title:	Pyriproxyfen_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349180
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_CONF309_octanol
O	2.107632	1.517453	0.965315
O	3.547465	-0.852927	0.529190
O	-3.055614	2.384793	-0.744902
N	2.797452	-2.578620	-0.791910
C	3.362627	0.062326	-0.554103
C	3.212938	1.430741	0.087907
C	4.549383	0.048316	-1.498425
C	0.862556	1.701397	0.471363
C	-0.159724	1.787296	1.419105
C	0.546536	1.826733	-0.877417
C	-1.777360	2.116328	-0.321862
C	3.257841	-2.147859	0.363065
C	-1.468301	1.999991	1.029127
C	-0.773730	2.026029	-1.267345
C	-4.076356	1.554348	-0.386709
C	3.467223	-2.984274	1.466395
C	-3.895134	0.208826	-0.082965
C	-5.350530	2.111654	-0.376706
C	3.168623	-4.321158	1.323102
C	2.509619	-3.874687	-0.912005
C	2.675487	-4.789879	0.105805
C	-4.999735	-0.568620	0.242011
C	-6.443363	1.320437	-0.056354
C	-6.275310	-0.022188	0.261452
H	2.456867	-0.204114	-1.104598
H	4.090676	1.647980	0.700632
H	3.170694	2.199251	-0.689728
H	4.679043	-0.930172	-1.958960
H	4.395841	0.769789	-2.302355
H	5.474153	0.310810	-0.981285
H	0.079968	1.698581	2.471772
H	1.300837	1.770038	-1.650403
H	-2.244217	2.077985	1.781295
H	-1.009963	2.117565	-2.320311
H	3.850481	-2.585142	2.396380
H	-2.910428	-0.241150	-0.100595
H	-5.480145	3.159683	-0.620886
H	3.316861	-4.998590	2.154327
H	2.132892	-4.189621	-1.879132
H	2.430304	-5.832016	-0.043548
H	-4.853708	-1.615303	0.479599
H	-7.431708	1.762642	-0.048267
H	-7.129245	-0.635207	0.519538

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	1.413883
O1	C8	1.352050
O2	C5	1.430167
O2	C12	1.337284
O3	C11	1.372942
O3	C15	1.363765
N4	C12	1.315857
N4	C20	1.333064
C5	C6	1.518928
C5	H25	1.092903
C5	C7	1.516684
C6	H26	1.092268
C6	H27	1.094124
C7	H28	1.089194
C7	H29	1.091055
C7	H30	1.091575
C8	C9	1.396657
C8	C10	1.390966
C9	C13	1.381917
C9	H31	1.083250
C10	H32	1.081523
C10	C14	1.390994
C11	C13	1.390763
C11	C14	1.381798
C12	C16	1.400274
C13	H33	1.083460
C14	H34	1.083015
C15	C17	1.391234
C15	C18	1.390759
C16	H35	1.082158
C16	C19	1.377299
C17	H36	1.082790
C17	C22	1.389307
C18	H37	1.083877
C18	C23	1.386699
C19	H38	1.082508
C19	C21	1.394523
C20	C21	1.378777
C20	H39	1.084639
C21	H40	1.080958
C22	C24	1.387825
C22	H41	1.083198
C23	H42	1.082791
C23	C24	1.389922
C24	H43	1.082407

Solvation input


CPCM Dielectric	-0.02513893Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07744807	Eh
Nuclear Repulsion	1878.74958950	Eh
Electronic Energy	-2932.82703757	Eh
One Electron Energy	-5164.64868183	Eh
Two Electron Energy	2231.82164426	Eh
Potential Energy	-2103.53306991	Eh
Kinetic Energy	1049.45562184	Eh
Virial Ratio	2.00440402
Dispersion correction	-0.017976849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.21717	-5.47494	0.74223
y	-3.60892	2.81675	-0.79217
z	-3.15396	3.04497	-0.10899
μ [Debye]			2.77315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07744807	Eh
Final Single Point Energy	-1054.09542491
CPCM Dielectric	-0.02513893	Eh
Nuclear Repulsion	1878.7495895	Eh
Dispersion correction	-0.017976849	Eh

Report data

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