Pyriproxyfen_CONF236_water

Title:	Pyriproxyfen_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349070
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_CONF236_water
O	1.631464	1.003446	-0.569789
O	4.530705	-0.962681	0.303549
O	-3.533819	2.264310	0.861126
N	3.311227	-2.819993	-0.315851
C	3.713028	-0.127324	-0.520891
C	2.457801	0.219707	0.270326
C	4.547342	1.083737	-0.877183
C	0.375372	1.287616	-0.156748
C	-0.429640	1.979157	-1.063562
C	-0.139751	0.936169	1.086055
C	-2.249989	1.923921	0.494742
C	4.284339	-2.281112	0.386606
C	-1.733190	2.300464	-0.739852
C	-1.458269	1.246908	1.401501
C	-4.584026	1.819123	0.104026
C	5.118368	-3.013586	1.238084
C	-4.515413	0.690974	-0.705600
C	-5.767858	2.540671	0.207975
C	4.901555	-4.370191	1.336544
C	3.115840	-4.135927	-0.207936
C	3.875066	-4.956823	0.597653
C	-5.642129	0.297825	-1.416644
C	-6.885002	2.130800	-0.503396
C	-6.828633	1.010924	-1.323438
H	3.430711	-0.662858	-1.430228
H	1.938554	-0.695594	0.569804
H	2.726864	0.772504	1.178137
H	5.447659	0.786332	-1.415159
H	3.987669	1.753443	-1.528482
H	4.843013	1.643685	0.011350
H	-0.026101	2.264861	-2.026796
H	0.456388	0.413504	1.821569
H	-2.345361	2.840905	-1.451295
H	-1.859152	0.960962	2.365674
H	5.904686	-2.521631	1.795158
H	-3.603032	0.114647	-0.787277
H	-5.810206	3.416631	0.843120
H	5.525169	-4.970873	1.985569
H	2.303890	-4.544033	-0.798714
H	3.672294	-6.016976	0.650312
H	-5.585129	-0.580363	-2.046744
H	-7.803363	2.697051	-0.419106
H	-7.700174	0.697256	-1.882091

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	1.415229
O1	C8	1.352451
O2	C5	1.430426
O2	C12	1.343821
O3	C15	1.369060
O3	C11	1.377796
N4	C12	1.315593
N4	C20	1.334730
C5	C6	1.523827
C5	H25	1.092425
C5	C7	1.513173
C6	H27	1.096403
C6	H26	1.094112
C7	H29	1.089004
C7	H28	1.090155
C7	H30	1.091079
C8	C10	1.390477
C8	C9	1.395917
C9	C13	1.381039
C9	H31	1.082724
C10	H32	1.081453
C10	C14	1.390883
C11	C13	1.390355
C11	C14	1.381079
C12	C16	1.398977
C13	H33	1.083042
C14	H34	1.082637
C15	C18	1.390286
C15	C17	1.390296
C16	C19	1.377345
C16	H35	1.081964
C17	C22	1.389114
C17	H36	1.082249
C18	H37	1.082824
C18	C23	1.386381
C19	H38	1.082103
C19	C21	1.394194
C20	H39	1.083897
C20	C21	1.378139
C21	H40	1.080654
C22	H41	1.082354
C22	C24	1.387440
C23	H42	1.082188
C23	C24	1.389161
C24	H43	1.081695

Solvation input


CPCM Dielectric	-0.02581869Eh
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	-1054.06760386	Eh
Nuclear Repulsion	1829.21565906	Eh
Electronic Energy	-2883.28326292	Eh
One Electron Energy	-5065.45303513	Eh
Two Electron Energy	2182.16977221	Eh
Potential Energy	-2103.52337631	Eh
Kinetic Energy	1049.45577245	Eh
Virial Ratio	2.00439450
Dispersion correction	-0.017337152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23502	-4.52397	0.71105
y	-1.66350	0.54663	-1.11687
z	-2.27733	2.53813	0.26080
μ [Debye]			3.43002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06760386	Eh
Final Single Point Energy	-1054.08494101
CPCM Dielectric	-0.02581869	Eh
Nuclear Repulsion	1829.21565906	Eh
Dispersion correction	-0.017337152	Eh

Report data

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