Fenpropathrin_CONF467_gas

Title:	Fenpropathrin_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF467_gas
O	0.085848	1.799620	-1.432413
O	0.318629	2.107153	0.764320
O	-2.559610	-2.448260	-0.512264
N	-1.565650	4.655876	-0.540028
C	3.397718	1.810184	0.126257
C	2.942815	0.426150	0.468376
C	2.149479	1.243384	-0.544487
C	3.283111	2.933554	1.131609
C	4.593746	2.015626	-0.778477
C	3.667150	-0.777760	-0.096047
C	2.368807	0.117211	1.831928
C	0.797546	1.755787	-0.276993
C	-1.271687	2.177979	-1.322350
C	-2.100830	1.174781	-0.546619
C	-1.414411	3.557306	-0.839149
C	-1.927437	-0.169366	-0.850091
C	-3.043783	1.555241	0.396614
C	-2.690061	-1.126028	-0.198450
C	-3.813088	0.589121	1.026830
C	-3.637724	-0.755233	0.742310
C	-1.363257	-3.070936	-0.315351
C	-0.446165	-2.663083	0.645599
C	-1.108120	-4.188254	-1.100787
C	0.721483	-3.392681	0.818472
C	0.062841	-4.903586	-0.916185
C	0.986068	-4.510063	0.042206
H	2.288511	0.943783	-1.577421
H	2.423303	2.867442	1.789526
H	4.180147	2.957994	1.753049
H	3.218170	3.892251	0.614468
H	4.554593	3.006956	-1.232691
H	5.521376	1.952842	-0.206252
H	4.657320	1.293357	-1.589948
H	4.002934	-0.642788	-1.122237
H	4.543257	-1.018737	0.509291
H	3.007445	-1.647364	-0.087344
H	3.171794	-0.208562	2.496014
H	1.857647	0.946445	2.307601
H	1.652550	-0.702518	1.757984
H	-1.623365	2.187541	-2.358477
H	-1.200015	-0.482299	-1.589697
H	-3.177928	2.598063	0.650699
H	-4.547209	0.887625	1.762851
H	-4.228863	-1.513545	1.238277
H	-0.639906	-1.796395	1.264945
H	-1.832809	-4.490611	-1.845329
H	1.427032	-3.084530	1.579314
H	0.255133	-5.773522	-1.530240
H	1.898141	-5.072844	0.186781

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	C13	1.413567
O1	C12	1.357730
O2	C12	1.198813
O3	C21	1.362997
O3	C18	1.365208
N4	C15	1.148565
C5	C8	1.511895
C5	C7	1.526191
C5	C9	1.513682
C5	C6	1.496507
C6	C11	1.511358
C6	C10	1.514145
C6	C7	1.524187
C7	C12	1.470317
C7	H27	1.084455
C8	H29	1.091540
C8	H30	1.091216
C8	H28	1.084664
C9	H32	1.091733
C9	H31	1.091136
C9	H33	1.088209
C10	H36	1.091557
C10	H34	1.088133
C10	H35	1.091818
C11	H38	1.084056
C11	H37	1.091754
C11	H39	1.091076
C13	C15	1.468467
C13	H40	1.094225
C13	C14	1.515138
C14	C16	1.388845
C14	C17	1.386939
C16	H41	1.083553
C16	C18	1.386158
C17	H42	1.081680
C17	C19	1.386503
C18	C20	1.385851
C19	H43	1.081557
C19	C20	1.385277
C20	H44	1.081881
C21	C22	1.389542
C21	C23	1.389390
C22	C24	1.387660
C22	H45	1.082716
C23	C25	1.384531
C23	H46	1.082098
C24	H47	1.082422
C24	C26	1.386051
C25	H48	1.082048
C25	C26	1.387704
C26	H49	1.081435

Total SCF energy

	Value	Units
Total Energy	-1132.67163729	Eh
Nuclear Repulsion	2326.41075555	Eh
Electronic Energy	-3459.08239285	Eh
One Electron Energy	-6161.34870805	Eh
Two Electron Energy	2702.26631520	Eh
Potential Energy	-2260.40602622	Eh
Kinetic Energy	1127.73438892	Eh
Virial Ratio	2.00437802
Dispersion correction	-0.027000501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35732	-28.49338	0.86394
y	-3.36313	1.91663	-1.44650
z	6.20757	-6.59000	-0.38243
μ [Debye]			4.39152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67163729	Eh
Final Single Point Energy	-1132.69863779
Nuclear Repulsion	2326.41075555	Eh
Dispersion correction	-0.027000501	Eh

Report data

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