Fenpropathrin_CONF294_water

Title:	Fenpropathrin_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412801
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_CONF294_water
O	0.034055	2.643869	-1.065302
O	0.460703	2.223471	1.081370
O	-1.393927	-2.104901	-1.211419
N	-1.864853	4.643859	0.927829
C	3.456077	1.857846	0.265508
C	2.853896	0.615605	-0.308704
C	2.196427	1.979601	-0.576492
C	3.443283	2.106532	1.756581
C	4.702803	2.442312	-0.364009
C	3.481314	-0.054802	-1.509552
C	2.172737	-0.397115	0.582591
C	0.864243	2.283479	-0.053867
C	-1.344827	2.718144	-0.764670
C	-1.931742	1.379248	-0.359138
C	-1.614835	3.774592	0.216911
C	-1.402812	0.225794	-0.926979
C	-2.996906	1.288908	0.524926
C	-1.933828	-1.008441	-0.592134
C	-3.528375	0.044335	0.836722
C	-3.004048	-1.112686	0.286918
C	-1.101131	-3.226011	-0.474927
C	-0.629450	-3.158096	0.830745
C	-1.242904	-4.449180	-1.115264
C	-0.309436	-4.333663	1.495660
C	-0.908298	-5.614622	-0.440659
C	-0.446245	-5.564271	0.867665
H	2.350022	2.347315	-1.585185
H	2.625079	1.638121	2.293611
H	4.372074	1.727354	2.186690
H	3.406803	3.177020	1.963609
H	5.590558	1.904854	-0.025605
H	4.692698	2.417798	-1.451770
H	4.817650	3.485980	-0.066229
H	3.894049	0.645537	-2.232315
H	4.285560	-0.722975	-1.194086
H	2.738511	-0.660912	-2.031738
H	2.915592	-1.094228	0.974669
H	1.643664	0.022693	1.432459
H	1.454588	-0.982494	0.005439
H	-1.812358	3.046042	-1.696912
H	-0.578065	0.265237	-1.627538
H	-3.422330	2.174459	0.978968
H	-4.362450	-0.022690	1.521852
H	-3.425719	-2.077386	0.537848
H	-0.505719	-2.205731	1.330847
H	-1.607440	-4.486587	-2.134141
H	0.053777	-4.280699	2.513603
H	-1.018349	-6.566981	-0.942607
H	-0.193371	-6.475587	1.392792

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	1.357238
O1	C13	1.413227
O2	C12	1.206320
O3	C18	1.370121
O3	C21	1.372967
N4	C15	1.150451
C5	C8	1.511723
C5	C9	1.514007
C5	C7	1.520035
C5	C6	1.495160
C6	C11	1.511286
C6	C10	1.511666
C6	C7	1.537680
C7	H27	1.084558
C7	C12	1.462940
C8	H30	1.090934
C8	H28	1.085020
C8	H29	1.091523
C9	H33	1.091378
C9	H32	1.088084
C9	H31	1.091553
C10	H34	1.087755
C10	H35	1.092147
C10	H36	1.091698
C11	H38	1.085556
C11	H37	1.091570
C11	H39	1.091564
C13	C15	1.467136
C13	H40	1.093242
C13	C14	1.517092
C14	C16	1.390204
C14	C17	1.387193
C16	C18	1.384715
C16	H41	1.082842
C17	H42	1.082285
C17	C19	1.388754
C18	C20	1.388874
C19	H43	1.081470
C19	C20	1.384161
C20	H44	1.082321
C21	C23	1.387903
C21	C22	1.389919
C22	H45	1.082779
C22	C24	1.387976
C23	H46	1.082772
C23	C25	1.387555
C24	C26	1.388341
C24	H47	1.082098
C25	H48	1.082151
C25	C26	1.388431
C26	H49	1.081758

Solvation input


CPCM Dielectric	-0.03568107Eh
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	-1132.68271193	Eh
Nuclear Repulsion	2304.36071644	Eh
Electronic Energy	-3437.04342837	Eh
One Electron Energy	-6117.90430036	Eh
Two Electron Energy	2680.86087199	Eh
Potential Energy	-2260.33843173	Eh
Kinetic Energy	1127.65571980	Eh
Virial Ratio	2.00445791
Dispersion correction	-0.026685635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.35417	-25.46328	0.89089
y	-6.48592	4.51470	-1.97122
z	2.11245	-3.51986	-1.40741
μ [Debye]			6.55971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68271193	Eh
Final Single Point Energy	-1132.70939757
CPCM Dielectric	-0.03568107	Eh
Nuclear Repulsion	2304.36071644	Eh
Dispersion correction	-0.026685635	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License