Pyriproxyfen_CONF58_water

Title:	Pyriproxyfen_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349002
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_CONF58_water
O	2.217711	1.298377	1.070759
O	4.118476	-0.575661	0.261775
O	-2.604933	0.173353	-1.346470
N	2.344997	-1.715209	-0.664680
C	3.917181	0.590632	-0.547186
C	3.366533	1.696598	0.341148
C	5.250139	0.994700	-1.136645
C	1.046242	1.072385	0.422935
C	0.112265	0.296825	1.108370
C	0.734652	1.560241	-0.840064
C	-1.418570	0.497975	-0.724336
C	3.127191	-1.483670	0.367599
C	-1.112986	0.006397	0.538803
C	-0.503537	1.277292	-1.406242
C	-3.785600	0.478455	-0.722492
C	3.022308	-2.168415	1.579857
C	-4.878698	-0.320451	-1.033918
C	-3.921420	1.551455	0.150219
C	2.033526	-3.123660	1.696703
C	1.383173	-2.626889	-0.530253
C	1.181713	-3.360235	0.621371
C	-6.113478	-0.042335	-0.466879
C	-5.162701	1.811566	0.715866
C	-6.262491	1.020315	0.414603
H	3.221858	0.361145	-1.356021
H	4.104294	1.962383	1.099839
H	3.181588	2.594152	-0.256533
H	5.130620	1.893027	-1.742469
H	5.986620	1.207878	-0.360485
H	5.643277	0.210598	-1.782699
H	0.356041	-0.096833	2.087121
H	1.432391	2.164537	-1.403873
H	-1.819504	-0.611917	1.078220
H	-0.741021	1.662365	-2.389688
H	3.692327	-1.948398	2.399860
H	-4.762693	-1.153202	-1.716056
H	-3.079524	2.187283	0.391546
H	1.916914	-3.671675	2.622355
H	0.747152	-2.781786	-1.393872
H	0.387731	-4.091143	0.677825
H	-6.961059	-0.668792	-0.712083
H	-5.265379	2.647192	1.395858
H	-7.225494	1.229853	0.860357

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	1.417993
O1	C8	1.357604
O2	C12	1.348453
O2	C5	1.433589
O3	C15	1.369821
O3	C11	1.378364
N4	C12	1.315689
N4	C20	1.332042
C5	H25	1.091033
C5	C7	1.512452
C5	C6	1.521680
C6	H27	1.094089
C6	H26	1.091121
C7	H28	1.090091
C7	H29	1.090997
C7	H30	1.089385
C8	C10	1.389337
C8	C9	1.394140
C9	C13	1.382026
C9	H31	1.082750
C10	C14	1.390586
C10	H32	1.081616
C11	C14	1.381889
C11	C13	1.389443
C12	C16	1.396225
C13	H33	1.082798
C14	H34	1.082518
C15	C18	1.389748
C15	C17	1.389280
C16	H35	1.081544
C16	C19	1.379796
C17	H36	1.082702
C17	C22	1.386926
C18	H37	1.082268
C18	C23	1.388666
C19	C21	1.392082
C19	H38	1.082012
C20	H39	1.083676
C20	C21	1.380080
C21	H40	1.080658
C22	H41	1.082112
C22	C24	1.388683
C23	H42	1.082221
C23	C24	1.387939
C24	H43	1.081655

Solvation input


CPCM Dielectric	-0.03058279Eh
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	-1054.06521585	Eh
Nuclear Repulsion	1977.52471555	Eh
Electronic Energy	-3031.58993140	Eh
One Electron Energy	-5362.86719632	Eh
Two Electron Energy	2331.27726492	Eh
Potential Energy	-2103.54176264	Eh
Kinetic Energy	1049.47654679	Eh
Virial Ratio	2.00437234
Dispersion correction	-0.022120713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50012	-5.34067	0.15946
y	3.45523	-3.06631	0.38891
z	-0.28245	0.71193	0.42948
μ [Debye]			1.52748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06521585	Eh
Final Single Point Energy	-1054.08733656
CPCM Dielectric	-0.03058279	Eh
Nuclear Repulsion	1977.52471555	Eh
Dispersion correction	-0.022120713	Eh

Report data

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