Fenpropathrin_CONF423_gas

Title:	Fenpropathrin_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412972
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_CONF423_gas
O	0.358157	2.539887	0.234116
O	1.333848	1.509547	-1.495091
O	-1.317302	-2.636632	-0.609487
N	-2.546085	4.117372	0.343148
C	3.959104	1.772811	0.203421
C	3.903969	3.061468	-0.554791
C	2.666344	2.582803	0.198633
C	4.052161	0.453695	-0.529620
C	4.684184	1.704090	1.531061
C	4.570777	4.300425	0.003846
C	3.941173	3.065538	-2.066462
C	1.435579	2.134754	-0.473082
C	-0.921259	2.162400	-0.261490
C	-1.368038	0.850575	0.337187
C	-1.824760	3.261492	0.086102
C	-1.195624	-0.313463	-0.396499
C	-1.902452	0.797015	1.619591
C	-1.555411	-1.537521	0.153836
C	-2.258321	-0.428093	2.156275
C	-2.086790	-1.600461	1.436000
C	-2.050473	-3.773881	-0.409263
C	-1.367106	-4.955475	-0.171107
C	-3.436821	-3.760606	-0.493609
C	-2.079661	-6.135971	-0.019128
C	-4.137411	-4.944703	-0.329579
C	-3.464092	-6.134825	-0.091198
H	2.465554	3.117206	1.120580
H	3.646974	-0.349477	0.088307
H	3.526072	0.425941	-1.477461
H	5.101528	0.221083	-0.721319
H	4.551592	2.591542	2.146414
H	4.323218	0.853674	2.111746
H	5.755963	1.565553	1.375356
H	4.123574	5.196075	-0.430168
H	4.486438	4.391602	1.084771
H	5.633359	4.308976	-0.246882
H	4.980252	3.070205	-2.401342
H	3.444965	2.221323	-2.532761
H	3.470725	3.971907	-2.451462
H	-0.900781	2.082736	-1.352542
H	-0.771475	-0.283086	-1.391890
H	-2.051495	1.702604	2.193403
H	-2.674235	-0.476909	3.153696
H	-2.364644	-2.549738	1.874270
H	-0.286771	-4.945427	-0.113782
H	-3.962435	-2.834486	-0.689508
H	-1.546501	-7.059734	0.162709
H	-5.217266	-4.936481	-0.395984
H	-4.016510	-7.056441	0.032068

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	C12	1.350963
O1	C13	1.423034
O2	C12	1.202387
O3	C21	1.367832
O3	C18	1.359192
N4	C15	1.148439
C5	C9	1.514296
C5	C8	1.511977
C5	C7	1.525562
C5	C6	1.496183
C6	C11	1.512134
C6	C7	1.525937
C6	C10	1.513844
C7	H27	1.084384
C7	C12	1.471982
C8	H29	1.084409
C8	H30	1.091800
C8	H28	1.091373
C9	H32	1.091192
C9	H33	1.091855
C9	H31	1.088031
C10	H36	1.091796
C10	H35	1.088037
C10	H34	1.091122
C11	H37	1.091720
C11	H39	1.091353
C11	H38	1.084600
C13	C14	1.509606
C13	H40	1.094148
C13	C15	1.464629
C14	C17	1.390333
C14	C16	1.386725
C16	H41	1.082418
C16	C18	1.389472
C17	C19	1.384038
C17	H42	1.082389
C18	C20	1.389341
C19	C20	1.386602
C19	H43	1.081765
C20	H44	1.081855
C21	C22	1.385595
C21	C23	1.388975
C22	C24	1.387229
C22	H45	1.081901
C23	H46	1.082749
C23	C25	1.385575
C24	H47	1.081972
C24	C26	1.386306
C25	H48	1.081926
C25	C26	1.388011
C26	H49	1.081543

Total SCF energy

	Value	Units
Total Energy	-1132.67597177	Eh
Nuclear Repulsion	2189.24760170	Eh
Electronic Energy	-3321.92357347	Eh
One Electron Energy	-5887.11117261	Eh
Two Electron Energy	2565.18759913	Eh
Potential Energy	-2260.39668329	Eh
Kinetic Energy	1127.72071152	Eh
Virial Ratio	2.00439405
Dispersion correction	-0.023169550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.92944	-28.98443	0.94501
y	5.18361	-6.43839	-1.25478
z	1.09091	-0.59948	0.49143
μ [Debye]			4.18358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67597177	Eh
Final Single Point Energy	-1132.69914132
Nuclear Repulsion	2189.2476017	Eh
Dispersion correction	-0.023169550	Eh

Report data

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