Pyriproxyfen_CONF64_gas

Title:	Pyriproxyfen_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349256
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_CONF64_gas
O	2.935838	1.823658	-0.687259
O	2.852764	-0.619030	0.771694
O	-2.480411	2.042554	0.278491
N	2.013751	-2.072746	-0.793813
C	3.945414	-0.306451	-0.088788
C	3.505588	0.637497	-1.201829
C	5.023388	0.289518	0.794440
C	1.592873	1.830705	-0.473092
C	0.684984	1.581042	-1.497124
C	1.121485	2.151828	0.792276
C	-1.139901	1.944377	0.017026
C	1.911859	-1.477612	0.374392
C	-0.676963	1.637671	-1.253926
C	-0.241245	2.207623	1.037814
C	-3.272051	0.943454	0.153823
C	0.851132	-1.700958	1.260821
C	-4.644109	1.172626	0.144118
C	-2.780531	-0.353675	0.064958
C	-0.114928	-2.606695	0.886454
C	1.066855	-2.939441	-1.142962
C	-0.015337	-3.249330	-0.346397
C	-5.518644	0.104517	0.044577
C	-3.672013	-1.411901	-0.040618
C	-5.040420	-1.195457	-0.051974
H	4.318704	-1.219294	-0.565616
H	4.385667	0.927017	-1.781304
H	2.823379	0.118503	-1.879787
H	4.690283	1.213073	1.266082
H	5.317815	-0.411203	1.574841
H	5.908185	0.515720	0.199048
H	1.034500	1.358833	-2.497206
H	1.828215	2.347219	1.587606
H	-1.378174	1.448798	-2.056692
H	-0.610042	2.452281	2.025361
H	0.807846	-1.173308	2.202999
H	-5.013443	2.187215	0.216595
H	-1.716813	-0.548920	0.075582
H	-0.947566	-2.809860	1.547708
H	1.188949	-3.407179	-2.113270
H	-0.755077	-3.965515	-0.674359
H	-6.584377	0.292151	0.037729
H	-3.281032	-2.418713	-0.116685
H	-5.726879	-2.026842	-0.136324

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	1.412931
O1	C8	1.359953
O2	C12	1.334284
O2	C5	1.425489
O3	C15	1.360241
O3	C11	1.369295
N4	C12	1.315017
N4	C20	1.330292
C5	H25	1.095442
C5	C6	1.524252
C5	C7	1.515684
C6	H27	1.092882
C6	H26	1.092773
C7	H30	1.090195
C7	H28	1.089201
C7	H29	1.089368
C8	C9	1.391127
C8	C10	1.387978
C9	H31	1.082452
C9	C13	1.384649
C10	H32	1.081755
C10	C14	1.385798
C11	C13	1.386975
C11	C14	1.385240
C12	C16	1.400279
C13	H33	1.082499
C14	H34	1.082182
C15	C17	1.391099
C15	C18	1.389976
C16	H35	1.080735
C16	C19	1.376148
C17	C22	1.384044
C17	H36	1.082151
C18	C23	1.387706
C18	H37	1.081540
C19	H38	1.082506
C19	C21	1.393851
C20	H39	1.084059
C20	C21	1.379017
C21	H40	1.080600
C22	H41	1.082146
C22	C24	1.388507
C23	H42	1.082739
C23	C24	1.385466
C24	H43	1.081454

Total SCF energy

	Value	Units
Total Energy	-1054.05316062	Eh
Nuclear Repulsion	2032.68694744	Eh
Electronic Energy	-3086.74010806	Eh
One Electron Energy	-5471.48145871	Eh
Two Electron Energy	2384.74135065	Eh
Potential Energy	-2103.59175331	Eh
Kinetic Energy	1049.53859269	Eh
Virial Ratio	2.00430148
Dispersion correction	-0.023906607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04790	-5.84317	0.20473
y	-5.25977	4.46028	-0.79949
z	-0.31158	0.18335	-0.12823
μ [Debye]			2.12288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05316062	Eh
Final Single Point Energy	-1054.07706723
Nuclear Repulsion	2032.68694744	Eh
Dispersion correction	-0.023906607	Eh

Report data

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