Pyriproxyfen_CONF35_water

Title:	Pyriproxyfen_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349039
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_CONF35_water
O	2.504550	2.023516	-0.592705
O	2.989987	-0.436389	1.028218
O	-2.483890	-0.327380	-0.612367
N	2.997218	-1.594470	-0.968297
C	4.003968	0.477924	0.588406
C	3.404394	1.871074	0.495928
C	5.131318	0.442617	1.599195
C	1.258700	1.469889	-0.521033
C	0.470647	1.480782	0.625265
C	0.759871	0.897420	-1.685124
C	-1.279507	0.332631	-0.555936
C	2.445230	-1.338088	0.197455
C	-0.789167	0.901040	0.611569
C	-0.510054	0.343436	-1.708807
C	-3.585179	0.163002	0.036643
C	1.288859	-1.977585	0.658787
C	-4.496785	-0.776153	0.502394
C	-3.833985	1.522463	0.185192
C	0.684956	-2.894305	-0.172168
C	2.397879	-2.484654	-1.761040
C	1.243173	-3.156653	-1.422430
C	-5.662691	-0.351148	1.121684
C	-4.999035	1.931957	0.819095
C	-5.917140	1.003284	1.290362
H	4.378340	0.177709	-0.390783
H	2.948101	2.155550	1.448927
H	4.210699	2.579494	0.303288
H	5.935627	1.107907	1.286170
H	4.797500	0.758417	2.588855
H	5.545207	-0.562081	1.679739
H	0.825209	1.924533	1.545833
H	1.367896	0.885212	-2.580628
H	-1.374378	0.893939	1.522179
H	-0.888471	-0.103877	-2.619067
H	0.880840	-1.740451	1.631701
H	-4.294213	-1.832186	0.375638
H	-3.136349	2.261437	-0.187051
H	-0.218155	-3.398594	0.145811
H	2.874306	-2.664101	-2.717667
H	0.796480	-3.864162	-2.106154
H	-6.370425	-1.086820	1.480676
H	-5.188490	2.990734	0.938065
H	-6.822691	1.332056	1.782212

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	1.420591
O1	C8	1.365204
O2	C12	1.341636
O2	C5	1.434420
O3	C11	1.374532
O3	C15	1.369133
N4	C12	1.315067
N4	C20	1.334195
C5	C7	1.514549
C5	C6	1.519509
C5	H25	1.090456
C6	H27	1.090457
C6	H26	1.094229
C7	H29	1.091142
C7	H28	1.089729
C7	H30	1.089591
C8	C9	1.391095
C8	C10	1.389841
C9	C13	1.386874
C9	H31	1.081700
C10	C14	1.385702
C10	H32	1.082484
C11	C14	1.386105
C11	C13	1.388017
C12	C16	1.399635
C13	H33	1.082466
C14	H34	1.082526
C15	C17	1.389231
C15	C18	1.390002
C16	H35	1.081330
C16	C19	1.376794
C17	H36	1.082732
C17	C22	1.386898
C18	C23	1.388114
C18	H37	1.082286
C19	H38	1.082140
C19	C21	1.394126
C20	H39	1.083660
C20	C21	1.378254
C21	H40	1.080547
C22	H41	1.082116
C22	C24	1.388410
C23	H42	1.082153
C23	C24	1.388324
C24	H43	1.081679

Solvation input


CPCM Dielectric	-0.02860990Eh
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	-1054.06383606	Eh
Nuclear Repulsion	2008.28050408	Eh
Electronic Energy	-3062.34434014	Eh
One Electron Energy	-5424.40364095	Eh
Two Electron Energy	2362.05930081	Eh
Potential Energy	-2103.53627652	Eh
Kinetic Energy	1049.47244046	Eh
Virial Ratio	2.00437496
Dispersion correction	-0.023157868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90923	-5.93925	-0.03002
y	1.82607	-1.73180	0.09428
z	5.70427	-4.76186	0.94242
μ [Debye]			2.40860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06383606	Eh
Final Single Point Energy	-1054.08699393
CPCM Dielectric	-0.0286099	Eh
Nuclear Repulsion	2008.28050408	Eh
Dispersion correction	-0.023157868	Eh

Report data

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