Fenpropathrin_CONF532_gas

Title:	Fenpropathrin_CONF532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459429
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF532_gas
O	0.596175	2.031660	0.483162
O	0.998865	2.686230	-1.617705
O	-2.472593	-2.250613	1.378045
N	-1.818025	3.066183	2.493531
C	3.953590	1.819731	-1.095631
C	3.901320	3.173655	-0.459393
C	2.817360	2.146016	-0.135827
C	3.705013	1.655716	-2.578296
C	4.952378	0.793115	-0.603591
C	4.838010	3.520412	0.677795
C	3.576268	4.397210	-1.285609
C	1.415380	2.322840	-0.549985
C	-0.803535	2.162059	0.261866
C	-1.408903	0.843925	-0.153605
C	-1.363843	2.661826	1.519429
C	-1.672552	-0.136910	0.791734
C	-1.643813	0.598993	-1.500578
C	-2.187207	-1.361425	0.391140
C	-2.156785	-0.628234	-1.888867
C	-2.435369	-1.612203	-0.954111
C	-2.461121	-3.592138	1.115768
C	-3.571145	-4.334206	1.487957
C	-1.354676	-4.209936	0.546808
C	-3.570964	-5.707514	1.292622
C	-1.371508	-5.581254	0.347772
C	-2.476836	-6.335106	0.717202
H	2.907483	1.698021	0.847627
H	2.988387	2.353157	-2.996613
H	4.647101	1.777664	-3.116630
H	3.337028	0.650161	-2.789159
H	4.628470	-0.210263	-0.884392
H	5.929877	0.962207	-1.059251
H	5.086661	0.795897	0.476097
H	5.025572	2.690959	1.356292
H	5.802158	3.856135	0.290890
H	4.421284	4.334365	1.272924
H	2.868576	4.223738	-2.089209
H	3.159909	5.180907	-0.650109
H	4.493338	4.790727	-1.728359
H	-1.000073	2.913030	-0.508930
H	-1.499832	0.041185	1.846507
H	-1.421460	1.357593	-2.238716
H	-2.352276	-0.821929	-2.935014
H	-2.850142	-2.559663	-1.272040
H	-4.421597	-3.835472	1.933879
H	-0.486493	-3.626310	0.267718
H	-4.436300	-6.286432	1.587120
H	-0.509394	-6.063816	-0.093290
H	-2.481850	-7.405415	0.562186

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	1.350287
O1	C13	1.423083
O2	C12	1.202316
O3	C18	1.358706
O3	C21	1.366971
N4	C15	1.148329
C5	C9	1.514471
C5	C8	1.512279
C5	C7	1.522729
C5	C6	1.496877
C6	C10	1.513547
C6	C11	1.511747
C6	C7	1.528302
C7	C12	1.472529
C7	H27	1.084437
C8	H30	1.091337
C8	H29	1.091881
C8	H28	1.083958
C9	H33	1.088010
C9	H31	1.091115
C9	H32	1.091660
C10	H35	1.091781
C10	H34	1.087902
C10	H36	1.091036
C11	H38	1.091511
C11	H39	1.091742
C11	H37	1.084755
C13	C14	1.508829
C13	C15	1.464642
C13	H40	1.093943
C14	C16	1.387521
C14	C17	1.389068
C16	C18	1.387365
C16	H41	1.083557
C17	H42	1.081556
C17	C19	1.385639
C18	C20	1.390746
C19	H43	1.081738
C19	C20	1.385486
C20	H44	1.082033
C21	C22	1.386125
C21	C23	1.389104
C22	C24	1.387130
C22	H45	1.082059
C23	C25	1.385789
C23	H46	1.082706
C24	H47	1.081980
C24	C26	1.386397
C25	H48	1.081962
C25	C26	1.387992
C26	H49	1.081488

Total SCF energy

	Value	Units
Total Energy	-1132.67583637	Eh
Nuclear Repulsion	2183.05319603	Eh
Electronic Energy	-3315.72903240	Eh
One Electron Energy	-5874.65400107	Eh
Two Electron Energy	2558.92496867	Eh
Potential Energy	-2260.39885850	Eh
Kinetic Energy	1127.72302213	Eh
Virial Ratio	2.00439187
Dispersion correction	-0.023066315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.54934	-30.48577	1.06356
y	6.42548	-7.60256	-1.17708
z	-11.29736	10.17278	-1.12458
μ [Debye]			4.94272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67583637	Eh
Final Single Point Energy	-1132.69890268
Nuclear Repulsion	2183.05319603	Eh
Dispersion correction	-0.023066315	Eh

Report data

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