Fenpropathrin_CONF25_gas

Title:	Fenpropathrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413011
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_CONF25_gas
O	0.057437	2.390262	-0.076224
O	1.049449	0.676212	-1.112410
O	-2.811978	-2.442922	-0.004122
N	-2.377004	4.384393	-1.119061
C	3.126443	0.873012	1.229131
C	3.689304	1.775943	0.177398
C	2.225145	1.920612	0.577911
C	2.924131	-0.599353	0.949588
C	3.459923	1.103640	2.687618
C	4.589327	2.928477	0.573413
C	4.076879	1.230831	-1.178718
C	1.100478	1.562350	-0.301720
C	-1.146902	2.105332	-0.779917
C	-1.994871	1.124153	-0.007397
C	-1.825495	3.390124	-0.957876
C	-2.005784	-0.207466	-0.396180
C	-2.709587	1.536406	1.111478
C	-2.729482	-1.131961	0.347688
C	-3.439087	0.608495	1.834380
C	-3.447121	-0.726899	1.463288
C	-1.709200	-3.114153	-0.449832
C	-1.921811	-4.101516	-1.401520
C	-0.433988	-2.881155	0.051100
C	-0.853012	-4.860599	-1.850463
C	0.626926	-3.641920	-0.415373
C	0.426334	-4.632903	-1.364604
H	2.009942	2.780052	1.203029
H	3.840636	-1.143127	1.187309
H	2.135179	-0.996188	1.592363
H	2.653086	-0.830516	-0.074918
H	4.425184	0.656924	2.934258
H	3.502614	2.154987	2.964171
H	2.708473	0.634359	3.324510
H	5.615801	2.583742	0.712638
H	4.600089	3.683036	-0.214496
H	4.281340	3.426923	1.490162
H	3.455274	0.416535	-1.534309
H	4.032605	2.022113	-1.928912
H	5.108266	0.874308	-1.143007
H	-0.925818	1.705466	-1.773956
H	-1.443761	-0.524187	-1.265622
H	-2.709440	2.576770	1.410875
H	-4.003888	0.924581	2.701013
H	-4.012096	-1.457127	2.027351
H	-2.922064	-4.271840	-1.777902
H	-0.262251	-2.116141	0.797063
H	-1.023883	-5.630572	-2.591142
H	1.619334	-3.456518	-0.025370
H	1.259150	-5.222788	-1.722242

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	1.423658
O1	C12	1.350637
O2	C12	1.202108
O3	C18	1.359851
O3	C21	1.365770
N4	C15	1.148353
C5	C9	1.513797
C5	C8	1.512261
C5	C7	1.527708
C5	C6	1.496075
C6	C10	1.514993
C6	C11	1.512089
C6	C7	1.524828
C7	H27	1.084307
C7	C12	1.472066
C8	H29	1.092283
C8	H28	1.091871
C8	H30	1.084672
C9	H32	1.087950
C9	H31	1.091840
C9	H33	1.091116
C10	H36	1.087995
C10	H34	1.091730
C10	H35	1.090998
C11	H38	1.091274
C11	H39	1.091853
C11	H37	1.084396
C13	C15	1.463847
C13	H40	1.094022
C13	C14	1.509487
C14	C17	1.390199
C14	C16	1.387256
C16	H41	1.082641
C16	C18	1.389881
C17	H42	1.082588
C17	C19	1.384116
C18	C20	1.386955
C19	H43	1.081648
C19	C20	1.386020
C20	H44	1.081941
C21	C22	1.387732
C21	C23	1.389743
C22	H45	1.082211
C22	C24	1.385672
C23	C25	1.386326
C23	H46	1.082220
C24	H47	1.081971
C24	C26	1.387311
C25	H48	1.082289
C25	C26	1.386840
C26	H49	1.081412

Total SCF energy

	Value	Units
Total Energy	-1132.67535364	Eh
Nuclear Repulsion	2284.07419417	Eh
Electronic Energy	-3416.74954780	Eh
One Electron Energy	-6076.54845375	Eh
Two Electron Energy	2659.79890595	Eh
Potential Energy	-2260.39520273	Eh
Kinetic Energy	1127.71984910	Eh
Virial Ratio	2.00439427
Dispersion correction	-0.025559157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93037	-30.64551	1.28486
y	-1.17807	0.21399	-0.96408
z	7.97825	-7.17399	0.80426
μ [Debye]			4.56616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67535364	Eh
Final Single Point Energy	-1132.70091279
Nuclear Repulsion	2284.07419417	Eh
Dispersion correction	-0.025559157	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License