Pyriproxyfen_CONF434_octanol

Title:	Pyriproxyfen_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349157
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_CONF434_octanol
O	1.402656	0.456736	0.398454
O	3.974710	-0.598230	0.905430
O	-3.965760	0.184647	-0.771129
N	4.544302	-1.897547	-0.904164
C	3.753858	0.524424	0.047223
C	2.390742	0.442646	-0.612149
C	3.935588	1.764086	0.899472
C	0.103807	0.397489	0.043426
C	-0.819716	0.367725	1.090794
C	-0.354502	0.366113	-1.268989
C	-2.626660	0.290784	-0.483958
C	4.376663	-1.767336	0.393960
C	-2.174592	0.310381	0.831158
C	-1.721132	0.321478	-1.526323
C	-4.823246	1.141601	-0.312653
C	4.607805	-2.803829	1.306423
C	-6.149745	0.759401	-0.146455
C	-4.430503	2.449276	-0.050019
C	5.037227	-4.013359	0.807369
C	4.961528	-3.074921	-1.370379
C	5.223558	-4.163484	-0.566256
C	-7.082178	1.689381	0.286148
C	-5.375533	3.366796	0.389065
C	-6.701318	2.996207	0.562198
H	4.492385	0.530779	-0.758648
H	2.283191	1.302538	-1.284011
H	2.311130	-0.464529	-1.219970
H	3.771959	2.655851	0.293682
H	3.244526	1.796880	1.741964
H	4.951862	1.815277	1.291101
H	-0.465470	0.383805	2.114096
H	0.327139	0.383989	-2.108382
H	-2.877293	0.278210	1.654950
H	-2.072466	0.303693	-2.550431
H	4.454656	-2.647195	2.365955
H	-6.445290	-0.261376	-0.355471
H	-3.403097	2.761874	-0.186668
H	5.229322	-4.838202	1.481389
H	5.088150	-3.141526	-2.445064
H	5.559912	-5.097334	-0.994064
H	-8.112882	1.384843	0.415959
H	-5.065182	4.383585	0.593675
H	-7.430304	3.717632	0.906830

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	1.413446
O1	C8	1.347800
O2	C5	1.430261
O2	C12	1.337900
O3	C11	1.373652
O3	C15	1.364274
N4	C12	1.315364
N4	C20	1.333283
C5	C6	1.516425
C5	H25	1.093111
C5	C7	1.515294
C6	H26	1.096531
C6	H27	1.094875
C7	H28	1.090413
C7	H30	1.090324
C7	H29	1.090154
C8	C9	1.396696
C8	C10	1.390491
C9	H31	1.083003
C9	C13	1.380720
C10	H32	1.081450
C10	C14	1.391363
C11	C14	1.381104
C11	C13	1.390784
C12	C16	1.400119
C13	H33	1.083262
C14	H34	1.082843
C15	C18	1.390409
C15	C17	1.390431
C16	C19	1.377106
C16	H35	1.081941
C17	C22	1.386160
C17	H36	1.083061
C18	C23	1.388423
C18	H37	1.082568
C19	H38	1.082391
C19	C21	1.394311
C20	H39	1.084167
C20	C21	1.378493
C21	H40	1.080847
C22	C24	1.388903
C22	H41	1.082564
C23	C24	1.387450
C23	H42	1.082609
C24	H43	1.081964

Solvation input


CPCM Dielectric	-0.02382880Eh
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	-1054.07854311	Eh
Nuclear Repulsion	1839.56727326	Eh
Electronic Energy	-2893.64581637	Eh
One Electron Energy	-5086.33414379	Eh
Two Electron Energy	2192.68832742	Eh
Potential Energy	-2103.56622062	Eh
Kinetic Energy	1049.48767751	Eh
Virial Ratio	2.00437439
Dispersion correction	-0.017432232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65942	-4.74110	0.91832
y	5.14834	-5.14554	0.00280
z	0.86350	-1.03097	-0.16747
μ [Debye]			2.37269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07854311	Eh
Final Single Point Energy	-1054.09597534
CPCM Dielectric	-0.0238288	Eh
Nuclear Repulsion	1839.56727326	Eh
Dispersion correction	-0.017432232	Eh

Report data

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