Fenpropathrin_CONF240_gas

Title:	Fenpropathrin_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413015
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_CONF240_gas
O	0.195031	2.608957	0.711994
O	0.653685	2.377559	-1.459890
O	-1.819215	-1.989892	1.278150
N	-2.369745	3.760305	2.455933
C	3.149359	0.821252	-0.258116
C	3.654285	2.182383	-0.628135
C	2.380420	2.064803	0.191731
C	2.561103	-0.096340	-1.306322
C	3.822513	0.025101	0.838682
C	4.845313	2.766687	0.104056
C	3.627221	2.657327	-2.064398
C	1.033429	2.359782	-0.321485
C	-1.175256	2.732570	0.371868
C	-1.786445	1.399374	0.005352
C	-1.828377	3.304539	1.551555
C	-1.533921	0.289245	0.800546
C	-2.565912	1.281070	-1.133173
C	-2.067256	-0.939454	0.448420
C	-3.108995	0.049096	-1.466716
C	-2.863950	-1.065865	-0.684666
C	-1.486428	-3.205612	0.753984
C	-1.956053	-4.329895	1.417760
C	-0.668745	-3.335960	-0.362398
C	-1.601973	-5.589954	0.962145
C	-0.332008	-4.603261	-0.812584
C	-0.795341	-5.734310	-0.156902
H	2.487210	2.297958	1.245613
H	1.863152	-0.795052	-0.840303
H	2.026189	0.412225	-2.101536
H	3.357078	-0.687372	-1.763006
H	3.128445	-0.708780	1.251401
H	4.680384	-0.521377	0.441575
H	4.175573	0.635257	1.667213
H	4.860139	3.851362	-0.012821
H	4.845333	2.561103	1.172592
H	5.778751	2.378967	-0.308132
H	3.551392	3.745205	-2.099940
H	4.564614	2.380554	-2.550914
H	2.812321	2.260074	-2.658595
H	-1.310524	3.434715	-0.457900
H	-0.924172	0.365633	1.692363
H	-2.739578	2.141432	-1.766013
H	-3.722832	-0.046788	-2.352087
H	-3.286988	-2.025427	-0.952119
H	-2.589212	-4.210221	2.286981
H	-0.294314	-2.459769	-0.876720
H	-1.968087	-6.464713	1.483042
H	0.303871	-4.703015	-1.682348
H	-0.527592	-6.719603	-0.513129

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	1.353912
O1	C13	1.417269
O2	C12	1.200203
O3	C18	1.361395
O3	C21	1.365091
N4	C15	1.148347
C5	C9	1.513261
C5	C7	1.529722
C5	C8	1.512202
C5	C6	1.498180
C6	C7	1.519453
C6	C11	1.512996
C6	C10	1.515276
C7	H27	1.084635
C7	C12	1.471322
C8	H30	1.091538
C8	H28	1.092020
C8	H29	1.084959
C9	H33	1.087844
C9	H32	1.091913
C9	H31	1.091168
C10	H36	1.091573
C10	H34	1.091054
C10	H35	1.088133
C11	H39	1.083947
C11	H37	1.091097
C11	H38	1.091791
C13	C14	1.511720
C13	C15	1.464711
C13	H40	1.095363
C14	C16	1.388700
C14	C17	1.384848
C16	C18	1.384969
C16	H41	1.083036
C17	H42	1.082067
C17	C19	1.387065
C18	C20	1.390894
C19	H43	1.081606
C19	C20	1.383758
C20	H44	1.082244
C21	C22	1.387501
C21	C23	1.389930
C22	C24	1.385896
C22	H45	1.082015
C23	H46	1.082791
C23	C25	1.386402
C24	H47	1.081932
C24	C26	1.386997
C25	C26	1.387036
C25	H48	1.082027
C26	H49	1.081383

Total SCF energy

	Value	Units
Total Energy	-1132.67373493	Eh
Nuclear Repulsion	2263.65766908	Eh
Electronic Energy	-3396.33140402	Eh
One Electron Energy	-6035.70477295	Eh
Two Electron Energy	2639.37336893	Eh
Potential Energy	-2260.40273855	Eh
Kinetic Energy	1127.72900362	Eh
Virial Ratio	2.00438468
Dispersion correction	-0.024939997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23115	-28.12961	1.10153
y	-3.50291	2.33900	-1.16391
z	-9.82339	8.70500	-1.11840
μ [Debye]			4.96717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67373493	Eh
Final Single Point Energy	-1132.69867493
Nuclear Repulsion	2263.65766908	Eh
Dispersion correction	-0.024939997	Eh

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