Pyriproxyfen_CONF282_water

Title:	Pyriproxyfen_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349059
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_CONF282_water
O	2.037421	1.482776	0.986428
O	3.539624	-0.866239	0.536637
O	-3.108712	2.442409	-0.743055
N	2.786961	-2.622105	-0.753244
C	3.309133	0.048806	-0.540760
C	3.145865	1.410755	0.107277
C	4.476557	0.068807	-1.507521
C	0.793808	1.689552	0.486999
C	-0.227338	1.806985	1.431856
C	0.484518	1.805173	-0.863870
C	-1.831660	2.152030	-0.316487
C	3.326253	-2.178724	0.361999
C	-1.529994	2.043153	1.036121
C	-0.830153	2.028727	-1.259330
C	-4.137063	1.610567	-0.392708
C	3.696756	-3.013658	1.422528
C	-3.957613	0.265179	-0.092832
C	-5.409402	2.170093	-0.384723
C	3.480126	-4.366400	1.282313
C	2.584739	-3.936286	-0.871228
C	2.909868	-4.851381	0.106269
C	-5.064240	-0.512521	0.222803
C	-6.504350	1.378776	-0.072518
C	-6.339364	0.034692	0.236813
H	2.397345	-0.234567	-1.070748
H	4.021118	1.633238	0.720773
H	3.093856	2.182006	-0.666361
H	4.641814	-0.909042	-1.956733
H	4.274363	0.770982	-2.316722
H	5.397422	0.380241	-1.011863
H	0.006940	1.725613	2.485762
H	1.238955	1.722476	-1.633734
H	-2.305237	2.146460	1.785126
H	-1.060985	2.112000	-2.313591
H	4.139441	-2.603312	2.320016
H	-2.973976	-0.185947	-0.105963
H	-5.539392	3.218211	-0.623201
H	3.757012	-5.043251	2.079754
H	2.137993	-4.264977	-1.802137
H	2.727109	-5.905846	-0.043222
H	-4.919778	-1.559325	0.456368
H	-7.492098	1.820723	-0.069138
H	-7.195009	-0.577956	0.486598

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	1.416595
O1	C8	1.356008
O2	C5	1.432207
O2	C12	1.341135
O3	C11	1.377368
O3	C15	1.368287
N4	C12	1.315747
N4	C20	1.334873
C5	C6	1.517074
C5	H25	1.092037
C5	C7	1.515884
C6	H26	1.091762
C6	H27	1.093640
C7	H28	1.088710
C7	H29	1.090293
C7	H30	1.091174
C8	C10	1.390639
C8	C9	1.396168
C9	C13	1.381772
C9	H31	1.082694
C10	H32	1.081066
C10	C14	1.390944
C11	C13	1.390110
C11	C14	1.381004
C12	C16	1.399682
C13	H33	1.082905
C14	H34	1.082444
C15	C17	1.390035
C15	C18	1.389957
C16	C19	1.377135
C16	H35	1.081591
C17	H36	1.082233
C17	C22	1.388908
C18	H37	1.082738
C18	C23	1.386566
C19	H38	1.081991
C19	C21	1.394088
C20	H39	1.083610
C20	C21	1.377900
C21	H40	1.080576
C22	C24	1.387653
C22	H41	1.082229
C23	C24	1.389053
C23	H42	1.082116
C24	H43	1.081600

Solvation input


CPCM Dielectric	-0.02995075Eh
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	-1054.06782944	Eh
Nuclear Repulsion	1872.22647500	Eh
Electronic Energy	-2926.29430444	Eh
One Electron Energy	-5151.80337910	Eh
Two Electron Energy	2225.50907466	Eh
Potential Energy	-2103.52968761	Eh
Kinetic Energy	1049.46185817	Eh
Virial Ratio	2.00438889
Dispersion correction	-0.017909746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37574	-5.51396	0.86178
y	-3.56866	2.71499	-0.85367
z	-3.25489	3.08120	-0.17370
μ [Debye]			3.11470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06782944	Eh
Final Single Point Energy	-1054.08573918
CPCM Dielectric	-0.02995075	Eh
Nuclear Repulsion	1872.226475	Eh
Dispersion correction	-0.017909746	Eh

Report data

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