Pyriproxyfen_CONF55_gas

Title:	Pyriproxyfen_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349265
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_CONF55_gas
O	2.194958	1.132332	1.280877
O	4.067417	-0.701490	0.329466
O	-2.602202	0.374596	-1.300165
N	2.224097	-1.570061	-0.731597
C	3.912276	0.532798	-0.361185
C	3.362041	1.560213	0.624306
C	5.271509	0.957302	-0.879946
C	1.034327	1.004529	0.597675
C	0.750310	1.626549	-0.609964
C	0.073372	0.183647	1.184576
C	-1.423819	0.603088	-0.640223
C	3.101977	-1.628538	0.242731
C	-0.481125	1.428018	-1.221956
C	-1.145092	-0.020097	0.570834
C	-3.776168	0.687460	-0.686925
C	3.105150	-2.638273	1.209901
C	-3.881417	1.647955	0.312767
C	-4.908276	0.013357	-1.129923
C	2.126825	-3.604870	1.127028
C	1.279662	-2.501413	-0.792889
C	1.180251	-3.542385	0.107762
C	-5.123677	1.918661	0.867773
C	-6.141699	0.299941	-0.569908
C	-6.257914	1.249637	0.435513
H	3.224585	0.400387	-1.198935
H	4.090600	1.725858	1.420469
H	3.222974	2.522145	0.115247
H	5.995829	1.061793	-0.071091
H	5.657270	0.226462	-1.589086
H	5.201186	1.914867	-1.397179
H	1.469344	2.270167	-1.098231
H	0.307046	-0.317105	2.114899
H	-0.702195	1.912853	-2.163736
H	-1.876864	-0.673940	1.028004
H	3.850769	-2.643813	1.992561
H	-3.007200	2.183396	0.658715
H	-4.812369	-0.729497	-1.910989
H	2.093180	-4.401354	1.859035
H	0.568351	-2.400716	-1.604384
H	0.393582	-4.277581	0.018466
H	-5.199278	2.666091	1.646741
H	-7.018125	-0.230467	-0.918406
H	-7.221730	1.465634	0.875667

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	1.405792
O1	C8	1.352835
O2	C12	1.341274
O2	C5	1.422861
O3	C11	1.369788
O3	C15	1.360935
N4	C12	1.312786
N4	C20	1.327829
C5	H25	1.091914
C5	C7	1.515530
C5	C6	1.526281
C6	H27	1.097175
C6	H26	1.091839
C7	H30	1.090599
C7	H28	1.090781
C7	H29	1.088953
C8	C9	1.387792
C8	C10	1.393461
C9	H31	1.081508
C9	C13	1.389381
C10	H32	1.082061
C10	C14	1.379437
C11	C13	1.381157
C11	C14	1.390218
C12	C16	1.398211
C13	H33	1.082075
C14	H34	1.082592
C15	C17	1.390328
C15	C18	1.390083
C16	H35	1.080988
C16	C19	1.377787
C17	C22	1.387272
C17	H36	1.081958
C18	H37	1.082171
C18	C23	1.384586
C19	H38	1.082291
C19	C21	1.392412
C20	C21	1.380101
C20	H39	1.083802
C21	H40	1.080433
C22	C24	1.385978
C22	H41	1.082201
C23	H42	1.082084
C23	C24	1.387912
C24	H43	1.081356

Total SCF energy

	Value	Units
Total Energy	-1054.05230318	Eh
Nuclear Repulsion	1975.18527502	Eh
Electronic Energy	-3029.23757820	Eh
One Electron Energy	-5356.77583075	Eh
Two Electron Energy	2327.53825255	Eh
Potential Energy	-2103.60034299	Eh
Kinetic Energy	1049.54803981	Eh
Virial Ratio	2.00429162
Dispersion correction	-0.021889341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88361	-5.47486	0.40876
y	3.01813	-2.98354	0.03459
z	-0.16069	0.34391	0.18322
μ [Debye]			1.14196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05230318	Eh
Final Single Point Energy	-1054.07419252
Nuclear Repulsion	1975.18527502	Eh
Dispersion correction	-0.021889341	Eh

Report data

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