Pyriproxyfen_CONF177_gas

Title:	Pyriproxyfen_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349330
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_CONF177_gas
O	1.893738	1.638735	-1.080423
O	3.039486	-0.422310	0.502031
O	-3.068711	-0.024418	0.629888
N	4.208232	-2.142955	-0.463845
C	3.857169	0.523916	-0.173963
C	3.035974	1.798763	-0.276959
C	5.154851	0.762519	0.577218
C	0.709552	1.225360	-0.573976
C	-0.273756	0.943205	-1.522202
C	0.400084	1.097938	0.775054
C	-1.841295	0.421529	0.215266
C	3.197997	-1.728155	0.266437
C	-1.535868	0.539038	-1.134623
C	-0.875584	0.706544	1.161768
C	-4.179589	0.691205	0.305297
C	2.248654	-2.587561	0.831534
C	-5.387615	0.002874	0.316928
C	-4.152342	2.048131	0.004042
C	2.396268	-3.936663	0.604964
C	4.331821	-3.450565	-0.677456
C	3.462243	-4.392080	-0.168780
C	-6.563747	0.673828	0.028298
C	-5.339399	2.704461	-0.287011
C	-6.548497	2.027073	-0.279921
H	4.080096	0.163210	-1.182171
H	2.797986	2.190188	0.718293
H	3.645693	2.556914	-0.773231
H	5.759129	1.514647	0.068220
H	4.968207	1.109554	1.594611
H	5.741099	-0.152905	0.626673
H	-0.031405	1.035629	-2.572749
H	1.132071	1.284081	1.546829
H	-2.283809	0.313328	-1.884080
H	-1.113443	0.611741	2.213315
H	1.426927	-2.187599	1.409188
H	-5.394512	-1.053200	0.552963
H	-3.218290	2.594059	-0.001705
H	1.681812	-4.635001	1.020715
H	5.175875	-3.751280	-1.287584
H	3.607639	-5.443676	-0.369461
H	-7.499450	0.130257	0.038216
H	-5.312088	3.761148	-0.518939
H	-7.468578	2.546795	-0.509840

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	1.405655
O1	C8	1.352651
O2	C5	1.421590
O2	C12	1.336361
O3	C15	1.360708
O3	C11	1.370157
N4	C12	1.313752
N4	C20	1.330694
C5	H25	1.093750
C5	C6	1.519936
C5	C7	1.518283
C6	H27	1.092170
C6	H26	1.095618
C7	H28	1.090838
C7	H30	1.088179
C7	H29	1.091035
C8	C9	1.394862
C8	C10	1.389924
C9	H31	1.082093
C9	C13	1.380759
C10	H32	1.079857
C10	C14	1.389268
C11	C14	1.381918
C11	C13	1.388990
C12	C16	1.399702
C13	H33	1.082611
C14	H34	1.082273
C15	C17	1.390418
C15	C18	1.390232
C16	C19	1.375936
C16	H35	1.081152
C17	H36	1.082152
C17	C22	1.384476
C18	C23	1.387294
C18	H37	1.081907
C19	H38	1.082115
C19	C21	1.393695
C20	H39	1.084026
C20	C21	1.378901
C21	H40	1.080401
C22	H41	1.082177
C22	C24	1.387985
C23	C24	1.385937
C23	H42	1.082185
C24	H43	1.081445

Total SCF energy

	Value	Units
Total Energy	-1054.05456850	Eh
Nuclear Repulsion	1904.08635421	Eh
Electronic Energy	-2958.14092271	Eh
One Electron Energy	-5214.42381022	Eh
Two Electron Energy	2256.28288751	Eh
Potential Energy	-2103.58526103	Eh
Kinetic Energy	1049.53069253	Eh
Virial Ratio	2.00431038
Dispersion correction	-0.019160015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18056	-6.58237	0.59819
y	2.84976	-2.91703	-0.06727
z	0.92716	-0.78341	0.14375
μ [Debye]			1.57308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0545685	Eh
Final Single Point Energy	-1054.07372851
Nuclear Repulsion	1904.08635421	Eh
Dispersion correction	-0.019160015	Eh

Report data

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