Fenpropathrin_CONF754_gas

Title:	Fenpropathrin_CONF754_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412893
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_CONF754_gas
O	0.466144	1.841252	0.692412
O	0.476106	3.544160	-0.752475
O	-2.313401	-2.319479	-1.029621
N	-1.475259	1.235226	3.306629
C	3.379931	1.313839	0.205278
C	2.928012	1.067939	-1.206689
C	2.477292	2.326626	-0.470931
C	2.925727	0.411010	1.332648
C	4.795018	1.794272	0.461305
C	3.879503	1.268305	-2.365441
C	1.926099	-0.022938	-1.513340
C	1.057504	2.642487	-0.213471
C	-0.935565	2.004956	0.868429
C	-1.702334	1.186912	-0.140975
C	-1.221531	1.572828	2.238463
C	-1.648245	-0.201948	-0.067104
C	-2.403037	1.815326	-1.155384
C	-2.314712	-0.962552	-1.015185
C	-3.070934	1.041563	-2.096718
C	-3.031730	-0.337374	-2.033580
C	-1.664216	-2.996620	-0.028928
C	-0.422620	-3.552348	-0.293431
C	-2.259608	-3.141130	1.215562
C	0.227468	-4.267484	0.702189
C	-1.596845	-3.850243	2.205339
C	-0.354034	-4.414081	1.952780
H	2.980152	3.225521	-0.812953
H	2.836799	0.971005	2.264232
H	1.980246	-0.092864	1.165964
H	3.681084	-0.361984	1.488207
H	5.500495	0.962047	0.420388
H	5.133259	2.550568	-0.244694
H	4.863692	2.234575	1.457545
H	4.562488	2.103717	-2.226643
H	4.481741	0.371463	-2.525638
H	3.321374	1.457556	-3.283857
H	1.190368	-0.197936	-0.733851
H	1.373811	0.218028	-2.423470
H	2.447780	-0.966323	-1.687580
H	-1.214659	3.059190	0.783373
H	-1.095318	-0.677645	0.733891
H	-2.420765	2.894758	-1.219701
H	-3.625720	1.521771	-2.891511
H	-3.550711	-0.942323	-2.765468
H	0.022361	-3.431585	-1.272750
H	-3.229578	-2.700242	1.407160
H	1.193982	-4.708999	0.497672
H	-2.055025	-3.960125	3.179074
H	0.157671	-4.968110	2.727994

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	1.346220
O1	C13	1.422171
O2	C12	1.200651
O3	C21	1.371622
O3	C18	1.357004
N4	C15	1.148622
C5	C9	1.516192
C5	C7	1.515834
C5	C6	1.502780
C5	C8	1.514056
C6	C10	1.512676
C6	C11	1.512573
C6	C7	1.526035
C7	H27	1.085292
C7	C12	1.477109
C8	H28	1.090574
C8	H30	1.091917
C8	H29	1.084254
C9	H32	1.088497
C9	H33	1.091365
C9	H31	1.091774
C10	H34	1.087955
C10	H36	1.091243
C10	H35	1.092099
C11	H39	1.092010
C11	H38	1.091523
C11	H37	1.086061
C13	C14	1.508651
C13	C15	1.464754
C13	H40	1.093863
C14	C16	1.391875
C14	C17	1.383804
C16	H41	1.083332
C16	C18	1.386201
C17	H42	1.081492
C17	C19	1.389570
C18	C20	1.393589
C19	C20	1.380938
C19	H43	1.081704
C20	H44	1.082111
C21	C23	1.387130
C21	C22	1.385769
C22	C24	1.387549
C22	H45	1.082431
C23	C25	1.386274
C23	H46	1.082559
C24	H47	1.082087
C24	C26	1.386944
C25	C26	1.387904
C25	H48	1.081741
C26	H49	1.081548

Total SCF energy

	Value	Units
Total Energy	-1132.67068850	Eh
Nuclear Repulsion	2324.82597257	Eh
Electronic Energy	-3457.49666107	Eh
One Electron Energy	-6158.12324533	Eh
Two Electron Energy	2700.62658426	Eh
Potential Energy	-2260.39519109	Eh
Kinetic Energy	1127.72450259	Eh
Virial Ratio	2.00438599
Dispersion correction	-0.027293798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.87744	-26.02364	0.85380
y	-1.37352	0.69618	-0.67734
z	-5.95249	5.08068	-0.87181
μ [Debye]			3.54744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6706885	Eh
Final Single Point Energy	-1132.6979823
Nuclear Repulsion	2324.82597257	Eh
Dispersion correction	-0.027293798	Eh

Report data

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