Pyriproxyfen_CONF157_gas

Title:	Pyriproxyfen_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349345
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_CONF157_gas
O	2.117026	1.666395	-1.314258
O	2.978891	-0.337405	0.498277
O	-2.743869	0.252164	0.856269
N	3.708282	-2.368056	-0.277959
C	3.908607	0.337680	-0.338886
C	3.318349	1.717435	-0.581359
C	5.275393	0.417869	0.316378
C	0.947047	1.335074	-0.712904
C	0.014874	0.674999	-1.508471
C	0.611786	1.653600	0.597760
C	-1.550979	0.642351	0.307020
C	2.835022	-1.662305	0.404657
C	-1.226055	0.329392	-1.005257
C	-0.634901	1.310321	1.100720
C	-3.908680	0.737407	0.348126
C	1.732554	-2.220191	1.061491
C	-3.992888	1.914210	-0.386657
C	-5.056867	0.005329	0.629637
C	1.577256	-3.585840	0.995305
C	3.537346	-3.686360	-0.338099
C	2.499173	-4.349574	0.281704
C	-5.232544	2.347294	-0.835618
C	-6.286033	0.453979	0.178295
C	-6.382940	1.625560	-0.559708
H	3.994243	-0.187102	-1.294904
H	3.210307	2.257373	0.366139
H	4.014089	2.293176	-1.194357
H	5.683318	-0.580068	0.464485
H	5.971846	0.970536	-0.315599
H	5.224999	0.918174	1.284570
H	0.276802	0.423555	-2.527757
H	1.307049	2.165598	1.248040
H	-1.936289	-0.195256	-1.631665
H	-0.892512	1.557579	2.122420
H	1.030467	-1.584122	1.583001
H	-3.106034	2.493975	-0.605721
H	-4.975848	-0.908647	1.203407
H	0.737542	-4.057887	1.488270
H	4.277263	-4.232866	-0.911759
H	2.408084	-5.423637	0.207864
H	-5.293056	3.265063	-1.405853
H	-7.174763	-0.121581	0.401806
H	-7.344352	1.971406	-0.914036

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	1.356559
O1	C6	1.408163
O2	C5	1.421602
O2	C12	1.335973
O3	C11	1.370003
O3	C15	1.360314
N4	C12	1.314014
N4	C20	1.330700
C5	H25	1.093938
C5	C6	1.520172
C5	C7	1.517862
C6	H27	1.091466
C6	H26	1.095883
C7	H29	1.090817
C7	H30	1.090981
C7	H28	1.088217
C8	C9	1.391967
C8	C10	1.389856
C9	H31	1.082023
C9	C13	1.382958
C10	C14	1.387457
C10	H32	1.080924
C11	C13	1.387656
C11	C14	1.383959
C12	C16	1.399322
C13	H33	1.082624
C14	H34	1.082299
C15	C17	1.389915
C15	C18	1.390511
C16	H35	1.081426
C16	C19	1.376043
C17	H36	1.081955
C17	C22	1.387759
C18	H37	1.082187
C18	C23	1.384141
C19	C21	1.393717
C19	H38	1.082110
C20	H39	1.084081
C20	C21	1.379062
C21	H40	1.080445
C22	H41	1.082187
C22	C24	1.385798
C23	H42	1.082159
C23	C24	1.388035
C24	H43	1.081421

Total SCF energy

	Value	Units
Total Energy	-1054.05353777	Eh
Nuclear Repulsion	1933.78769799	Eh
Electronic Energy	-2987.84123576	Eh
One Electron Energy	-5273.86548904	Eh
Two Electron Energy	2286.02425328	Eh
Potential Energy	-2103.58739254	Eh
Kinetic Energy	1049.53385477	Eh
Virial Ratio	2.00430637
Dispersion correction	-0.020078455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96651	-6.51507	0.45144
y	1.35380	-1.46973	-0.11593
z	-0.17036	0.26304	0.09268
μ [Debye]			1.20790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05353777	Eh
Final Single Point Energy	-1054.07361622
Nuclear Repulsion	1933.78769799	Eh
Dispersion correction	-0.020078455	Eh

Report data

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