Pyriproxyfen_CONF190_gas

Title:	Pyriproxyfen_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349325
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_CONF190_gas
O	1.297980	0.651360	-0.413330
O	4.399639	-0.586477	0.948716
O	-4.177166	0.159510	-0.526296
N	4.200097	-2.308667	-0.556307
C	3.551141	0.225449	0.137693
C	2.101541	-0.154051	0.416427
C	3.859589	1.666072	0.491422
C	-0.039591	0.490370	-0.382711
C	-0.775172	1.278349	-1.269106
C	-0.709444	-0.390399	0.457652
C	-2.817523	0.308540	-0.466133
C	4.753546	-1.804096	0.523355
C	-2.150798	1.186111	-1.315107
C	-2.097097	-0.471037	0.416608
C	-4.979581	1.226636	-0.263843
C	5.719394	-2.479291	1.278680
C	-6.278457	1.158384	-0.755394
C	-4.571161	2.328262	0.479279
C	6.100851	-3.731896	0.854391
C	4.580874	-3.519579	-0.953469
C	5.523367	-4.277145	-0.290301
C	-7.163420	2.192574	-0.503566
C	-5.469427	3.358748	0.718100
C	-6.765080	3.301791	0.230050
H	3.762093	0.041359	-0.919512
H	1.945478	-1.215442	0.196206
H	1.873308	0.018057	1.476974
H	4.905921	1.895550	0.291751
H	3.248832	2.341718	-0.104152
H	3.661280	1.868000	1.545001
H	-0.251619	1.957278	-1.929420
H	-0.175580	-1.021052	1.154925
H	-2.708852	1.795386	-2.014738
H	-2.617320	-1.155681	1.073560
H	6.146606	-2.017343	2.157722
H	-6.583609	0.293876	-1.330336
H	-3.565571	2.387437	0.873968
H	6.848035	-4.284830	1.408392
H	4.098179	-3.895925	-1.848084
H	5.798640	-5.257199	-0.652065
H	-8.172169	2.132199	-0.890661
H	-5.145798	4.213389	1.297784
H	-7.457793	4.110125	0.420264

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	1.347572
O1	C6	1.408153
O2	C5	1.427211
O2	C12	1.337452
O3	C15	1.360702
O3	C11	1.369109
N4	C12	1.313989
N4	C20	1.330051
C5	C6	1.524157
C5	H25	1.093651
C5	C7	1.515143
C6	H26	1.095173
C6	H27	1.098395
C7	H30	1.090931
C7	H28	1.089651
C7	H29	1.088223
C8	C9	1.395595
C8	C10	1.389484
C9	H31	1.082158
C9	C13	1.379482
C10	H32	1.081168
C10	C14	1.390600
C11	C13	1.391190
C11	C14	1.380574
C12	C16	1.399738
C13	H33	1.082647
C14	H34	1.082107
C15	C17	1.390453
C15	C18	1.390186
C16	H35	1.081028
C16	C19	1.376426
C17	H36	1.082151
C17	C22	1.384242
C18	H37	1.081893
C18	C23	1.387739
C19	H38	1.082098
C19	C21	1.393235
C20	C21	1.379127
C20	H39	1.083959
C21	H40	1.080349
C22	C24	1.388247
C22	H41	1.082156
C23	H42	1.082211
C23	C24	1.385696
C24	H43	1.081405

Total SCF energy

	Value	Units
Total Energy	-1054.05815000	Eh
Nuclear Repulsion	1821.23374970	Eh
Electronic Energy	-2875.29189970	Eh
One Electron Energy	-5048.46029426	Eh
Two Electron Energy	2173.16839456	Eh
Potential Energy	-2103.57883447	Eh
Kinetic Energy	1049.52068447	Eh
Virial Ratio	2.00432337
Dispersion correction	-0.017325165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46402	-4.57586	0.88816
y	4.03534	-4.30559	-0.27024
z	2.50064	-2.16755	0.33310
μ [Debye]			2.50700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05815	Eh
Final Single Point Energy	-1054.07547516
Nuclear Repulsion	1821.2337497	Eh
Dispersion correction	-0.017325165	Eh

Report data

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