Pyriproxyfen_CONF105_water

Title:	Pyriproxyfen_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349096
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_CONF105_water
O	2.266376	1.893143	-0.842023
O	3.025555	-0.326956	0.882300
O	-2.669298	-0.305778	0.267345
N	3.519322	-2.110956	-0.489170
C	3.981727	0.502022	0.212564
C	3.399529	1.068816	-1.073074
C	4.387147	1.569444	1.207044
C	1.065895	1.297418	-0.587382
C	0.292549	1.842770	0.434380
C	0.571114	0.230065	-1.328080
C	-1.446649	0.259734	-0.025386
C	2.761089	-1.563660	0.436233
C	-0.961634	1.329207	0.715407
C	-0.687055	-0.285806	-1.045976
C	-3.789186	0.480807	0.199100
C	1.669658	-2.212935	1.023650
C	-3.888986	1.576666	-0.650640
C	-4.860830	0.111291	1.002977
C	1.382509	-3.492642	0.603908
C	3.225760	-3.352017	-0.883649
C	2.175432	-4.086140	-0.377592
C	-5.071811	2.303489	-0.683129
C	-6.037750	0.843510	0.953329
C	-6.149276	1.945685	0.115340
H	4.860963	-0.083902	-0.067773
H	4.152043	1.709186	-1.535224
H	3.179946	0.272373	-1.787144
H	5.132005	2.225902	0.757866
H	3.544019	2.183347	1.525219
H	4.834872	1.119946	2.093710
H	0.678094	2.671200	1.015608
H	1.143636	-0.206113	-2.136653
H	-1.551204	1.756420	1.517826
H	-1.069743	-1.116662	-1.625078
H	1.072015	-1.712885	1.774451
H	-3.062792	1.866764	-1.287338
H	-4.771199	-0.744163	1.660678
H	0.543988	-4.026655	1.031062
H	3.866041	-3.768566	-1.652371
H	1.979909	-5.086464	-0.736722
H	-5.146833	3.156300	-1.345324
H	-6.869046	0.552404	1.582298
H	-7.066275	2.518661	0.084412

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	1.364143
O1	C6	1.420188
O2	C12	1.341028
O2	C5	1.431788
O3	C15	1.370227
O3	C11	1.378538
N4	C12	1.315607
N4	C20	1.334925
C5	C7	1.514181
C5	C6	1.520880
C5	H25	1.093138
C6	H26	1.090841
C6	H27	1.091986
C7	H30	1.090267
C7	H29	1.090402
C7	H28	1.089730
C8	C9	1.392649
C8	C10	1.390210
C9	H31	1.082944
C9	C13	1.384087
C10	C14	1.388775
C10	H32	1.082508
C11	C14	1.384269
C11	C13	1.388447
C12	C16	1.399228
C13	H33	1.083504
C14	H34	1.082650
C15	C18	1.389669
C15	C17	1.390297
C16	H35	1.082095
C16	C19	1.377058
C17	C22	1.388669
C17	H36	1.082653
C18	C23	1.386993
C18	H37	1.082777
C19	C21	1.394385
C19	H38	1.082011
C20	H39	1.083700
C20	C21	1.377759
C21	H40	1.080672
C22	C24	1.387987
C22	H41	1.082320
C23	C24	1.389048
C23	H42	1.082311
C24	H43	1.081733

Solvation input


CPCM Dielectric	-0.02729162Eh
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	-1054.06434680	Eh
Nuclear Repulsion	1968.04032256	Eh
Electronic Energy	-3022.10466935	Eh
One Electron Energy	-5343.70567972	Eh
Two Electron Energy	2321.60101037	Eh
Potential Energy	-2103.52778167	Eh
Kinetic Energy	1049.46343488	Eh
Virial Ratio	2.00438406
Dispersion correction	-0.021802649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12204	-4.85779	0.26425
y	3.18393	-3.55653	-0.37260
z	0.70985	-0.95433	-0.24449
μ [Debye]			1.31693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0643468	Eh
Final Single Point Energy	-1054.08614945
CPCM Dielectric	-0.02729162	Eh
Nuclear Repulsion	1968.04032256	Eh
Dispersion correction	-0.021802649	Eh

Report data

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