Pyriproxyfen_CONF53_water

Title:	Pyriproxyfen_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349006
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_CONF53_water
O	2.231765	1.248891	1.304441
O	4.040933	-0.645928	0.360423
O	-2.486570	0.430333	-1.419887
N	2.262516	-1.589868	-0.760965
C	3.934882	0.600571	-0.337087
C	3.420399	1.647427	0.643277
C	5.305572	0.979359	-0.852707
C	1.080077	1.110515	0.596714
C	0.836119	1.708246	-0.633451
C	0.098589	0.307983	1.176996
C	-1.336302	0.681641	-0.706345
C	3.018179	-1.521922	0.315640
C	-0.376066	1.495688	-1.278648
C	-1.102281	0.088518	0.529152
C	-3.700238	0.571038	-0.800204
C	2.848921	-2.351265	1.427271
C	-4.717329	-0.277641	-1.217847
C	-3.939073	1.539196	0.168365
C	1.822400	-3.271925	1.393126
C	1.264734	-2.472272	-0.770363
C	0.997037	-3.334873	0.273066
C	-5.982383	-0.153093	-0.663032
C	-5.208280	1.645864	0.720219
C	-6.233737	0.803905	0.311569
H	3.251538	0.492030	-1.180359
H	4.150990	1.794669	1.440413
H	3.303323	2.607949	0.132046
H	6.030893	1.067596	-0.042431
H	5.670816	0.240224	-1.565427
H	5.256309	1.938673	-1.367437
H	1.570095	2.341598	-1.113431
H	0.290599	-0.166304	2.131651
H	-0.561098	1.961778	-2.238337
H	-1.845781	-0.554803	0.983800
H	3.503901	-2.261897	2.284060
H	-4.516428	-1.026658	-1.973514
H	-3.151525	2.208653	0.490760
H	1.657542	-3.928753	2.237360
H	0.654817	-2.488864	-1.666319
H	0.175384	-4.034126	0.212034
H	-6.772176	-0.816343	-0.990935
H	-5.393068	2.399964	1.474164
H	-7.219715	0.894327	0.747169

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	1.417328
O1	C8	1.358827
O2	C12	1.347367
O2	C5	1.432315
O3	C11	1.376740
O3	C15	1.369962
N4	C12	1.317088
N4	C20	1.332026
C5	H25	1.090801
C5	C7	1.512658
C5	C6	1.523717
C6	H27	1.094379
C6	H26	1.091270
C7	H30	1.089797
C7	H28	1.091065
C7	H29	1.089814
C8	C9	1.389282
C8	C10	1.394311
C9	H31	1.081775
C9	C13	1.389551
C10	H32	1.083135
C10	C14	1.382011
C11	C13	1.382844
C11	C14	1.390329
C12	C16	1.397205
C13	H33	1.082811
C14	H34	1.083217
C15	C18	1.390143
C15	C17	1.388941
C16	H35	1.082161
C16	C19	1.379321
C17	H36	1.082784
C17	C22	1.386973
C18	C23	1.388095
C18	H37	1.082748
C19	H38	1.082281
C19	C21	1.392739
C20	C21	1.380031
C20	H39	1.083979
C21	H40	1.080645
C22	H41	1.082217
C22	C24	1.388838
C23	C24	1.388327
C23	H42	1.082241
C24	H43	1.081701

Solvation input


CPCM Dielectric	-0.03034516Eh
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	-1054.06514991	Eh
Nuclear Repulsion	1983.58830673	Eh
Electronic Energy	-3037.65345664	Eh
One Electron Energy	-5375.03282768	Eh
Two Electron Energy	2337.37937103	Eh
Potential Energy	-2103.53114119	Eh
Kinetic Energy	1049.46599129	Eh
Virial Ratio	2.00438238
Dispersion correction	-0.022282383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60265	-5.49124	0.11140
y	2.81628	-2.56417	0.25211
z	0.17256	0.26119	0.43375
μ [Debye]			1.30627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06514991	Eh
Final Single Point Energy	-1054.08743229
CPCM Dielectric	-0.03034516	Eh
Nuclear Repulsion	1983.58830673	Eh
Dispersion correction	-0.022282383	Eh

Report data

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