Pyriproxyfen_CONF323_octanol

Title:	Pyriproxyfen_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349176
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_CONF323_octanol
O	2.010282	1.607980	0.011447
O	3.760341	-0.602153	0.078840
O	-3.392902	1.020879	0.885068
N	2.970565	-2.755349	0.231572
C	2.940707	-0.382123	-1.071440
C	2.692736	1.115110	-1.123629
C	3.635589	-0.851569	-2.335051
C	0.674511	1.429950	0.131285
C	-0.139637	0.815594	-0.816181
C	0.097669	1.921605	1.301385
C	-2.067928	1.182460	0.574842
C	3.776547	-1.807673	0.658486
C	-1.503683	0.685090	-0.588085
C	-1.263301	1.807756	1.517833
C	-4.362373	1.189389	-0.060436
C	4.675711	-1.982561	1.717133
C	-4.267400	2.120558	-1.088583
C	-5.506005	0.413126	0.082602
C	4.707736	-3.213075	2.334599
C	3.011000	-3.938940	0.843635
C	3.855445	-4.225165	1.895038
C	-5.325303	2.259239	-1.976281
C	-6.559144	0.571865	-0.805040
C	-6.473387	1.490897	-1.842105
H	1.998543	-0.922036	-0.954744
H	3.646840	1.646012	-1.143148
H	2.168618	1.369002	-2.050490
H	2.985562	-0.701176	-3.198000
H	4.563276	-0.303794	-2.510098
H	3.869503	-1.914694	-2.285743
H	0.258192	0.417752	-1.739578
H	0.722993	2.403418	2.042954
H	-2.112678	0.184948	-1.330631
H	-1.699940	2.197029	2.429191
H	5.320374	-1.171197	2.028075
H	-3.385130	2.737528	-1.202288
H	-5.567905	-0.306422	0.889785
H	5.392393	-3.388309	3.154387
H	2.328016	-4.691844	0.466307
H	3.852637	-5.203224	2.355149
H	-5.248372	2.982858	-2.777809
H	-7.448383	-0.033880	-0.686339
H	-7.293033	1.607719	-2.538720

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	1.413174
O1	C8	1.352901
O2	C5	1.429460
O2	C12	1.337733
O3	C15	1.364642
O3	C11	1.370367
N4	C20	1.333096
N4	C12	1.315277
C5	C6	1.518526
C5	H25	1.092152
C5	C7	1.516560
C6	H27	1.094638
C6	H26	1.092040
C7	H29	1.091468
C7	H28	1.090795
C7	H30	1.089671
C8	C10	1.394132
C8	C9	1.392107
C9	C13	1.389129
C9	H31	1.081299
C10	H32	1.083097
C10	C14	1.382769
C11	C13	1.384972
C11	C14	1.388399
C12	C16	1.399934
C13	H33	1.082770
C14	H34	1.082941
C15	C17	1.390389
C15	C18	1.389582
C16	H35	1.081937
C16	C19	1.377118
C17	C22	1.387948
C17	H36	1.082581
C18	H37	1.083109
C18	C23	1.386437
C19	H38	1.082365
C19	C21	1.394252
C20	H39	1.084301
C20	C21	1.378572
C21	H40	1.080884
C22	H41	1.082585
C22	C24	1.387966
C23	H42	1.082480
C23	C24	1.388336
C24	H43	1.082007

Solvation input


CPCM Dielectric	-0.02528988Eh
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	-1054.07677942	Eh
Nuclear Repulsion	1868.52752552	Eh
Electronic Energy	-2922.60430494	Eh
One Electron Energy	-5144.27624472	Eh
Two Electron Energy	2221.67193979	Eh
Potential Energy	-2103.56175445	Eh
Kinetic Energy	1049.48497503	Eh
Virial Ratio	2.00437529
Dispersion correction	-0.017920621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.40384	-3.77514	0.62870
y	-2.76994	2.29802	-0.47191
z	-8.58306	7.70904	-0.87402
μ [Debye]			2.98797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07677942	Eh
Final Single Point Energy	-1054.09470004
CPCM Dielectric	-0.02528988	Eh
Nuclear Repulsion	1868.52752552	Eh
Dispersion correction	-0.017920621	Eh

Report data

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