Pyriproxyfen_CONF332_water

Title:	Pyriproxyfen_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349042
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_CONF332_water
O	1.892501	1.472496	-0.031462
O	3.771955	-0.645198	0.008150
O	-3.519459	1.128105	0.956958
N	3.119928	-2.827931	0.362438
C	2.850143	-0.526630	-1.079954
C	2.520526	0.950192	-1.187797
C	3.472344	-1.016028	-2.372551
C	0.552692	1.335951	0.130680
C	-0.283959	0.612466	-0.714634
C	0.003393	1.989855	1.232088
C	-2.184804	1.211248	0.632013
C	3.925586	-1.822758	0.631582
C	-1.647188	0.547019	-0.457738
C	-1.357291	1.936700	1.476454
C	-4.468829	1.287249	-0.018532
C	4.960546	-1.896050	1.570440
C	-4.305629	2.153818	-1.092894
C	-5.647875	0.570544	0.137956
C	5.135732	-3.084689	2.243292
C	3.302748	-3.970947	1.026783
C	4.288638	-4.157819	1.971288
C	-5.333323	2.288126	-2.016157
C	-6.669920	0.723882	-0.787236
C	-6.516740	1.576932	-1.871646
H	1.950679	-1.104869	-0.861161
H	3.441510	1.524018	-1.307171
H	1.916997	1.124358	-2.083213
H	3.785604	-2.056162	-2.296542
H	2.745610	-0.950902	-3.182358
H	4.340771	-0.415617	-2.647934
H	0.093846	0.082946	-1.578130
H	0.646282	2.555773	1.894307
H	-2.277531	-0.032188	-1.120374
H	-1.772439	2.457338	2.329876
H	5.599774	-1.042825	1.752759
H	-3.393936	2.724049	-1.216062
H	-5.763641	-0.099997	0.979996
H	5.929581	-3.181176	2.972190
H	2.622008	-4.776582	0.778308
H	4.395613	-5.107499	2.475464
H	-5.204412	2.962044	-2.852975
H	-7.587090	0.163824	-0.660741
H	-7.312169	1.688203	-2.596177

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	1.415743
O1	C8	1.356474
O2	C5	1.431002
O2	C12	1.341237
O3	C15	1.370478
O3	C11	1.376156
N4	C20	1.334640
N4	C12	1.316015
C5	H25	1.091451
C5	C6	1.516997
C5	C7	1.515735
C6	H26	1.091668
C6	H27	1.093778
C7	H30	1.091098
C7	H29	1.090033
C7	H28	1.088939
C8	C10	1.393707
C8	C9	1.392110
C9	C13	1.388766
C9	H31	1.081089
C10	H32	1.082637
C10	C14	1.383474
C11	C13	1.384842
C11	C14	1.387133
C12	C16	1.399274
C13	H33	1.082543
C14	H34	1.082470
C15	C17	1.389903
C15	C18	1.388634
C16	C19	1.377056
C16	H35	1.081594
C17	C22	1.388023
C17	H36	1.082367
C18	H37	1.082616
C18	C23	1.387108
C19	H38	1.082034
C19	C21	1.393974
C20	H39	1.083603
C20	C21	1.378038
C21	H40	1.080523
C22	H41	1.082150
C22	C24	1.388220
C23	H42	1.082066
C23	C24	1.388202
C24	H43	1.081681

Solvation input


CPCM Dielectric	-0.03024283Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06735896	Eh
Nuclear Repulsion	1858.69751186	Eh
Electronic Energy	-2912.76487083	Eh
One Electron Energy	-5124.77698732	Eh
Two Electron Energy	2212.01211650	Eh
Potential Energy	-2103.53834862	Eh
Kinetic Energy	1049.47098966	Eh
Virial Ratio	2.00437970
Dispersion correction	-0.017814879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32223	-3.63410	0.68813
y	-3.07162	2.54244	-0.52918
z	-8.86526	7.83199	-1.03327
μ [Debye]			3.43021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06735896	Eh
Final Single Point Energy	-1054.08517384
CPCM Dielectric	-0.03024283	Eh
Nuclear Repulsion	1858.69751186	Eh
Dispersion correction	-0.017814879	Eh

Report data

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