Pyriproxyfen_CONF502_octanol

Title:	Pyriproxyfen_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349137
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_CONF502_octanol
O	2.003315	1.426068	0.262803
O	3.808748	-0.548500	0.979486
O	-3.201793	0.068480	-0.888978
N	3.781317	-1.904715	-0.877635
C	4.227266	0.567311	0.188920
C	3.060754	1.105600	-0.625281
C	4.801177	1.583201	1.154587
C	0.734336	1.109423	-0.075704
C	-0.139632	0.823809	0.972057
C	0.264555	1.078961	-1.384258
C	-1.919020	0.458197	-0.593480
C	3.507637	-1.714692	0.395410
C	-1.458879	0.498263	0.717509
C	-1.062714	0.755043	-1.638440
C	-4.248973	0.708044	-0.289765
C	2.912502	-2.687798	1.206580
C	-5.399388	-0.040771	-0.072520
C	-4.207588	2.053469	0.058021
C	2.590286	-3.895633	0.628374
C	3.462570	-3.079314	-1.421377
C	2.864557	-4.106017	-0.722022
C	-6.510065	0.561319	0.498946
C	-5.324825	2.639406	0.636445
C	-6.478107	1.901040	0.862471
H	5.003033	0.261165	-0.519092
H	3.386500	1.995625	-1.173579
H	2.746887	0.362922	-1.361655
H	5.636356	1.159847	1.713274
H	5.178599	2.442173	0.599708
H	4.059712	1.941303	1.869048
H	0.226435	0.842567	1.991071
H	0.911976	1.318635	-2.217944
H	-2.120701	0.260439	1.541311
H	-1.425408	0.732857	-2.658539
H	2.710443	-2.482961	2.249562
H	-5.420234	-1.087278	-0.350664
H	-3.318855	2.646127	-0.118839
H	2.122261	-4.670716	1.221465
H	3.698191	-3.194291	-2.473386
H	2.618198	-5.037295	-1.212275
H	-7.403267	-0.026546	0.668064
H	-5.289153	3.686648	0.908290
H	-7.344091	2.365460	1.315493

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	1.417593
O1	C8	1.350984
O2	C5	1.430100
O2	C12	1.338587
O3	C11	1.372846
O3	C15	1.365534
N4	C12	1.315923
N4	C20	1.333018
C5	H25	1.093993
C5	C6	1.520996
C5	C7	1.514569
C6	H26	1.094936
C6	H27	1.091939
C7	H29	1.090033
C7	H30	1.090166
C7	H28	1.090359
C8	C10	1.390660
C8	C9	1.393987
C9	H31	1.082934
C9	C13	1.382457
C10	H32	1.082419
C10	C14	1.389667
C11	C14	1.383228
C11	C13	1.389974
C12	C16	1.399685
C13	H33	1.083152
C14	H34	1.082886
C15	C17	1.389739
C15	C18	1.390265
C16	H35	1.081942
C16	C19	1.377320
C17	C22	1.386611
C17	H36	1.083040
C18	H37	1.082760
C18	C23	1.387845
C19	H38	1.082385
C19	C21	1.393935
C20	H39	1.084186
C20	C21	1.378708
C21	H40	1.080888
C22	H41	1.082588
C22	C24	1.388533
C23	C24	1.387923
C23	H42	1.082538
C24	H43	1.082055

Solvation input


CPCM Dielectric	-0.02367614Eh
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	-1054.07513388	Eh
Nuclear Repulsion	1899.46398992	Eh
Electronic Energy	-2953.53912380	Eh
One Electron Energy	-5206.36307267	Eh
Two Electron Energy	2252.82394887	Eh
Potential Energy	-2103.56508344	Eh
Kinetic Energy	1049.48994956	Eh
Virial Ratio	2.00436896
Dispersion correction	-0.018678603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62357	-5.28966	0.33391
y	3.53465	-3.71166	-0.17702
z	1.79462	-1.92706	-0.13244
μ [Debye]			1.01790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07513388	Eh
Final Single Point Energy	-1054.09381248
CPCM Dielectric	-0.02367614	Eh
Nuclear Repulsion	1899.46398992	Eh
Dispersion correction	-0.018678603	Eh

Report data

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