Pyriproxyfen_CONF10_gas

Title:	Pyriproxyfen_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349375
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_CONF10_gas
O	2.376441	1.911679	-0.160581
O	3.823492	-1.442423	-0.349852
O	-3.085912	2.382998	0.290747
N	2.112835	-2.146514	1.015255
C	3.022202	-0.351185	-0.804255
C	3.095405	0.768684	0.237688
C	3.579875	0.075055	-2.146004
C	1.029944	1.935991	-0.029184
C	0.262318	0.896779	0.489248
C	0.400333	3.106535	-0.445554
C	-1.735310	2.199862	0.163575
C	3.312393	-2.330731	0.506799
C	-1.114673	1.037712	0.589083
C	-0.973536	3.234521	-0.358369
C	-3.944621	1.484141	-0.261847
C	4.112139	-3.437558	0.815840
C	-3.620218	0.688311	-1.355003
C	-5.214323	1.414707	0.299813
C	3.606870	-4.369163	1.693307
C	1.637508	-3.059727	1.859524
C	2.335544	-4.187591	2.234099
C	-4.573196	-0.176793	-1.872783
C	-6.156388	0.551407	-0.233466
C	-5.841803	-0.253440	-1.319485
H	1.988181	-0.685004	-0.926839
H	2.766043	0.410300	1.218383
H	4.133700	1.092759	0.337258
H	3.523416	-0.741607	-2.865027
H	3.007565	0.911161	-2.543602
H	4.622060	0.387409	-2.063915
H	0.710914	-0.033318	0.815371
H	0.998485	3.915048	-0.845108
H	-1.702040	0.225993	0.999302
H	-1.458439	4.144136	-0.687711
H	5.091606	-3.542423	0.370847
H	-2.637518	0.740516	-1.804604
H	-5.453371	2.041764	1.148676
H	4.195993	-5.237763	1.956547
H	0.645976	-2.868179	2.253029
H	1.905843	-4.898687	2.924473
H	-4.315600	-0.794083	-2.723530
H	-7.142419	0.504460	0.209884
H	-6.577236	-0.932216	-1.729325

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	1.407823
O1	C8	1.353111
O2	C12	1.335726
O2	C5	1.428057
O3	C11	1.368882
O3	C15	1.360399
N4	C12	1.315828
N4	C20	1.331422
C5	C7	1.514256
C5	H25	1.093463
C5	C6	1.531375
C6	H27	1.092243
C6	H26	1.094843
C7	H28	1.089550
C7	H30	1.091079
C7	H29	1.088437
C8	C10	1.392820
C8	C9	1.392115
C9	C13	1.387780
C9	H31	1.082901
C10	H32	1.082184
C10	C14	1.382569
C11	C14	1.386811
C11	C13	1.384500
C12	C16	1.400059
C13	H33	1.082667
C14	H34	1.082126
C15	C18	1.390117
C15	C17	1.390530
C16	C19	1.375912
C16	H35	1.080912
C17	H36	1.081927
C17	C22	1.387324
C18	H37	1.082087
C18	C23	1.384615
C19	C21	1.393447
C19	H38	1.082048
C20	C21	1.378274
C20	H39	1.083823
C21	H40	1.080239
C22	H41	1.082208
C22	C24	1.386137
C23	H42	1.082137
C23	C24	1.387869
C24	H43	1.081465

Total SCF energy

	Value	Units
Total Energy	-1054.05798822	Eh
Nuclear Repulsion	1896.32625280	Eh
Electronic Energy	-2950.38424102	Eh
One Electron Energy	-5198.64156186	Eh
Two Electron Energy	2248.25732084	Eh
Potential Energy	-2103.57858195	Eh
Kinetic Energy	1049.52059372	Eh
Virial Ratio	2.00432330
Dispersion correction	-0.019060257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96554	-3.34113	0.62440
y	-5.04730	3.91235	-1.13495
z	-4.12477	4.21479	0.09002
μ [Debye]			3.30052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05798822	Eh
Final Single Point Energy	-1054.07704848
Nuclear Repulsion	1896.3262528	Eh
Dispersion correction	-0.019060257	Eh

Report data

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