Pyriproxyfen_CONF490_water

Title:	Pyriproxyfen_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349015
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_CONF490_water
O	1.394687	-0.057835	-0.251142
O	3.946455	-0.530136	0.726920
O	-4.075833	0.114812	0.360911
N	4.591704	-1.876281	-1.034213
C	3.670112	0.577340	-0.137589
C	2.244429	1.006577	0.134044
C	4.649990	1.693209	0.160881
C	0.058709	0.074400	-0.079108
C	-0.552592	1.168254	0.525626
C	-0.730542	-0.975858	-0.545280
C	-2.711417	0.161715	0.192902
C	4.358949	-1.712168	0.249651
C	-1.934245	1.204305	0.669591
C	-2.106446	-0.928353	-0.418353
C	-4.850473	1.216965	0.117945
C	4.528391	-2.728340	1.197765
C	-6.040430	1.301004	0.831554
C	-4.522613	2.188371	-0.821152
C	4.954940	-3.959379	0.753763
C	5.001378	-3.077580	-1.446859
C	5.199756	-4.150339	-0.605528
C	-6.901497	2.364325	0.606655
C	-5.389872	3.252954	-1.026466
C	-6.578867	3.350043	-0.316896
H	3.765431	0.273354	-1.180342
H	2.120545	1.246717	1.196048
H	2.022487	1.909431	-0.444457
H	4.460380	2.544964	-0.491641
H	4.570159	2.033254	1.194136
H	5.673560	1.362913	-0.014735
H	0.023534	2.002501	0.901461
H	-0.261371	-1.830787	-1.015659
H	-2.387985	2.057334	1.157931
H	-2.710868	-1.746991	-0.787887
H	4.325308	-2.539658	2.243278
H	-6.288456	0.534114	1.554721
H	-3.605929	2.125904	-1.392925
H	5.096458	-4.768104	1.458353
H	5.180280	-3.175921	-2.510891
H	5.534561	-5.101507	-0.993430
H	-7.826987	2.422909	1.164515
H	-5.129617	4.009423	-1.755322
H	-7.248825	4.182619	-0.484241

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	1.353484
O1	C6	1.415416
O2	C5	1.431867
O2	C12	1.339827
O3	C11	1.375521
O3	C15	1.368883
N4	C12	1.315072
N4	C20	1.334627
C5	H25	1.090333
C5	C6	1.513473
C5	C7	1.514731
C6	H26	1.095841
C6	H27	1.095019
C7	H30	1.089785
C7	H29	1.090697
C7	H28	1.089598
C8	C10	1.394014
C8	C9	1.391369
C9	C13	1.389601
C9	H31	1.081268
C10	C14	1.382562
C10	H32	1.082719
C11	C13	1.384999
C11	C14	1.388478
C12	C16	1.400084
C13	H33	1.082596
C14	H34	1.082612
C15	C17	1.390071
C15	C18	1.390333
C16	C19	1.376422
C16	H35	1.081638
C17	C22	1.386603
C17	H36	1.082870
C18	H37	1.082190
C18	C23	1.388391
C19	H38	1.081901
C19	C21	1.394300
C20	H39	1.083439
C20	C21	1.377680
C21	H40	1.080409
C22	C24	1.388768
C22	H41	1.082207
C23	C24	1.388029
C23	H42	1.082224
C24	H43	1.081680

Solvation input


CPCM Dielectric	-0.02966522Eh
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	-1054.06804930	Eh
Nuclear Repulsion	1833.56158810	Eh
Electronic Energy	-2887.62963740	Eh
One Electron Energy	-5074.61179915	Eh
Two Electron Energy	2186.98216174	Eh
Potential Energy	-2103.53580943	Eh
Kinetic Energy	1049.46776013	Eh
Virial Ratio	2.00438345
Dispersion correction	-0.017078724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90353	-6.18852	0.71501
y	7.16433	-6.41757	0.74676
z	-0.13834	0.34166	0.20332
μ [Debye]			2.67822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0680493	Eh
Final Single Point Energy	-1054.08512802
CPCM Dielectric	-0.02966522	Eh
Nuclear Repulsion	1833.5615881	Eh
Dispersion correction	-0.017078724	Eh

Report data

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