Pyriproxyfen_CONF136_octanol

Title:	Pyriproxyfen_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349219
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_CONF136_octanol
O	2.914869	1.894493	-0.090233
O	2.810236	-0.765398	0.819759
O	-2.581765	1.902002	-0.422634
N	2.248887	-1.841020	-1.133679
C	4.008446	-0.250305	0.232747
C	3.699579	0.894081	-0.722027
C	4.892470	0.167717	1.388881
C	1.562490	1.818144	-0.200997
C	0.805710	1.970225	0.957142
C	0.917098	1.663110	-1.423059
C	-1.213260	1.825996	-0.328552
C	1.972305	-1.531253	0.114043
C	-0.577696	1.983154	0.894999
C	-0.469674	1.655383	-1.482915
C	-3.349137	0.896681	0.083812
C	0.821039	-1.971069	0.779709
C	-2.852603	-0.363356	0.395031
C	-4.700251	1.181184	0.254864
C	-0.055272	-2.772336	0.082192
C	1.385727	-2.612150	-1.796474
C	0.223115	-3.104846	-1.242808
C	-3.719768	-1.333340	0.882032
C	-5.552128	0.200776	0.737552
C	-5.068367	-1.061677	1.058201
H	4.512582	-1.030959	-0.345901
H	4.639847	1.360883	-1.022132
H	3.223568	0.519298	-1.629345
H	5.126324	-0.683644	2.029766
H	5.835240	0.561577	1.007161
H	4.428834	0.941719	2.003229
H	1.303731	2.088991	1.911200
H	1.480468	1.562092	-2.341725
H	-1.156062	2.114797	1.801166
H	-0.967264	1.540077	-2.437560
H	0.636210	-1.690908	1.808132
H	-1.805939	-0.602213	0.258354
H	-5.078371	2.165681	0.007994
H	-0.953445	-3.138342	0.563918
H	1.644619	-2.842963	-2.823724
H	-0.444983	-3.725932	-1.822614
H	-3.327858	-2.313839	1.122646
H	-6.602064	0.429846	0.868354
H	-5.735898	-1.823277	1.439016

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	1.359054
O1	C6	1.419774
O2	C5	1.430249
O2	C12	1.336674
O3	C15	1.362357
O3	C11	1.373839
N4	C12	1.315015
N4	C20	1.333786
C5	C7	1.514228
C5	H25	1.094718
C5	C6	1.522042
C6	H27	1.090997
C6	H26	1.091820
C7	H28	1.090980
C7	H30	1.091541
C7	H29	1.090711
C8	C10	1.390684
C8	C9	1.391808
C9	H31	1.082754
C9	C13	1.384861
C10	H32	1.082376
C10	C14	1.388085
C11	C14	1.383685
C11	C13	1.387702
C12	C16	1.400701
C13	H33	1.083040
C14	H34	1.082700
C15	C18	1.391298
C15	C17	1.389639
C16	H35	1.081807
C16	C19	1.377127
C17	H36	1.082238
C17	C22	1.389249
C18	C23	1.385598
C18	H37	1.083122
C19	H38	1.082929
C19	C21	1.394162
C20	H39	1.084224
C20	C21	1.378754
C21	H40	1.080869
C22	H41	1.082990
C22	C24	1.386923
C23	H42	1.082565
C23	C24	1.389470
C24	H43	1.081967

Solvation input


CPCM Dielectric	-0.02378446Eh
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	-1054.07373281	Eh
Nuclear Repulsion	2022.02057649	Eh
Electronic Energy	-3076.09430930	Eh
One Electron Energy	-5451.23856456	Eh
Two Electron Energy	2375.14425526	Eh
Potential Energy	-2103.56554556	Eh
Kinetic Energy	1049.49181275	Eh
Virial Ratio	2.00436585
Dispersion correction	-0.023387129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32921	-6.05233	0.27688
y	-4.76006	3.64322	-1.11683
z	2.27983	-2.40801	-0.12818
μ [Debye]			2.94279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07373281	Eh
Final Single Point Energy	-1054.09711994
CPCM Dielectric	-0.02378446	Eh
Nuclear Repulsion	2022.02057649	Eh
Dispersion correction	-0.023387129	Eh

Report data

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