Fenpropathrin_CONF14_water

Title:	Fenpropathrin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419672
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_CONF14_water
O	0.000695	1.993580	0.508407
O	0.986221	1.688463	-1.480057
O	-2.495879	-2.341974	0.645179
N	-2.012623	4.532701	1.088928
C	3.116468	0.097124	0.208801
C	3.646303	1.493484	0.193630
C	2.183719	1.257026	0.567448
C	2.926110	-0.678943	-1.073129
C	3.459347	-0.833482	1.351763
C	4.529057	1.976915	1.323860
C	4.013952	2.175704	-1.103799
C	1.055335	1.653437	-0.277183
C	-1.215657	2.353007	-0.114862
C	-2.250871	1.248303	-0.013002
C	-1.664810	3.570413	0.564192
C	-1.861448	-0.050359	0.275900
C	-3.588830	1.542686	-0.253349
C	-2.822783	-1.053699	0.317291
C	-4.535366	0.533013	-0.190817
C	-4.160162	-0.772260	0.089278
C	-1.347946	-2.901288	0.135872
C	-0.581259	-3.674325	0.995177
C	-0.993508	-2.756110	-1.200062
C	0.550510	-4.314347	0.508926
C	0.144146	-3.396078	-1.669842
C	0.920045	-4.176101	-0.821844
H	1.969545	1.347695	1.626291
H	3.823147	-1.270131	-1.267712
H	2.094250	-1.378992	-0.973607
H	2.742828	-0.074155	-1.954949
H	3.470206	-0.343798	2.323393
H	2.730535	-1.645224	1.404549
H	4.440738	-1.284514	1.193398
H	5.559284	1.651975	1.166881
H	4.531123	3.067737	1.357943
H	4.213468	1.623540	2.303200
H	3.456705	1.840516	-1.972287
H	3.871970	3.254308	-1.016889
H	5.072136	2.004331	-1.310630
H	-1.059878	2.607609	-1.168828
H	-0.827421	-0.296093	0.478897
H	-3.898988	2.553999	-0.485296
H	-5.577102	0.762751	-0.369690
H	-4.896889	-1.563927	0.134393
H	-0.873014	-3.778996	2.032520
H	-1.597336	-2.158653	-1.871788
H	1.146333	-4.920206	1.178916
H	0.421470	-3.285327	-2.709941
H	1.804790	-4.672851	-1.196770

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	1.413211
O1	C12	1.358350
O2	C12	1.205367
O3	C21	1.374764
O3	C18	1.368952
N4	C15	1.149922
C5	C7	1.531020
C5	C8	1.510583
C5	C9	1.513260
C5	C6	1.493578
C6	C10	1.513400
C6	C11	1.511262
C6	C7	1.528007
C7	H27	1.084085
C7	C12	1.464170
C8	H28	1.091806
C8	H29	1.091771
C8	H30	1.084881
C9	H31	1.088105
C9	H33	1.091622
C9	H32	1.092190
C10	H35	1.091356
C10	H34	1.091603
C10	H36	1.087923
C11	H38	1.091375
C11	H39	1.091742
C11	H37	1.084964
C13	C15	1.464558
C13	C14	1.517371
C13	H40	1.095415
C14	C16	1.386231
C14	C17	1.390885
C16	H41	1.082037
C16	C18	1.390169
C17	H42	1.082936
C17	C19	1.385381
C18	C20	1.385561
C19	H43	1.081660
C19	C20	1.386712
C20	H44	1.082376
C21	C22	1.387011
C21	C23	1.389756
C22	H45	1.082662
C22	C24	1.388153
C23	C25	1.387267
C23	H46	1.082949
C24	C26	1.388026
C24	H47	1.082108
C25	C26	1.389084
C25	H48	1.082118
C26	H49	1.081713

Solvation input


CPCM Dielectric	-0.03144154Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68352280	Eh
Nuclear Repulsion	2305.81180105	Eh
Electronic Energy	-3438.49532385	Eh
One Electron Energy	-6120.19266187	Eh
Two Electron Energy	2681.69733802	Eh
Potential Energy	-2260.32152263	Eh
Kinetic Energy	1127.63799983	Eh
Virial Ratio	2.00447442
Dispersion correction	-0.026433130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.64029	-29.30797	1.33232
y	-5.44492	3.77657	-1.66835
z	-1.44313	1.11643	-0.32670
μ [Debye]			5.49005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6835228	Eh
Final Single Point Energy	-1132.70995593
CPCM Dielectric	-0.03144154	Eh
Nuclear Repulsion	2305.81180105	Eh
Dispersion correction	-0.026433130	Eh

Report data

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