Fenpropathrin_CONF679_water

Title:	Fenpropathrin_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419536
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_CONF679_water
O	0.280452	1.810029	-0.114170
O	1.116395	3.751477	0.579411
O	-2.712305	-2.315339	-0.329012
N	-1.541503	2.603122	2.635069
C	3.169033	0.777057	0.502915
C	3.012292	0.883891	-0.981768
C	2.633188	2.075529	-0.109084
C	2.268484	-0.126600	1.314465
C	4.540200	0.877186	1.134642
C	4.235157	1.100482	-1.849621
C	1.990175	0.045214	-1.718090
C	1.300613	2.631747	0.154843
C	-1.040373	2.289470	0.084818
C	-1.974325	1.269938	-0.515298
C	-1.302717	2.467616	1.517921
C	-1.906569	-0.051692	-0.087504
C	-2.856260	1.650328	-1.514139
C	-2.712687	-1.000153	-0.697546
C	-3.677044	0.692214	-2.095683
C	-3.602755	-0.631889	-1.701133
C	-1.564738	-2.883171	0.176104
C	-0.347148	-2.763292	-0.482007
C	-1.677268	-3.629433	1.338671
C	0.771175	-3.389419	0.048452
C	-0.553364	-4.265853	1.848740
C	0.674030	-4.142046	1.212698
H	3.363159	2.877973	-0.112082
H	1.277106	-0.285900	0.899627
H	2.737264	-1.108411	1.411979
H	2.142353	0.272780	2.322711
H	5.052282	-0.086215	1.090842
H	5.181238	1.617967	0.660742
H	4.449240	1.153527	2.186699
H	4.750094	0.154146	-2.027100
H	3.938321	1.498634	-2.821730
H	4.954896	1.796558	-1.423329
H	1.130211	-0.257727	-1.130935
H	1.621030	0.573170	-2.599349
H	2.476184	-0.867946	-2.069717
H	-1.187007	3.259983	-0.398357
H	-1.225789	-0.332399	0.708050
H	-2.897820	2.680738	-1.842256
H	-4.367512	0.977274	-2.877797
H	-4.228878	-1.381988	-2.167086
H	-0.266332	-2.188767	-1.396504
H	-2.634998	-3.715329	1.836208
H	1.722879	-3.289089	-0.457317
H	-0.640562	-4.852439	2.753992
H	1.549070	-4.631939	1.618430

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	1.419168
O1	C12	1.337280
O2	C12	1.211606
O3	C21	1.376403
O3	C18	1.365845
N4	C15	1.150391
C5	C7	1.532221
C5	C9	1.513011
C5	C6	1.496751
C5	C8	1.512018
C6	C7	1.524893
C6	C10	1.515084
C6	C11	1.513365
C7	C12	1.467921
C7	H27	1.084796
C8	H28	1.086415
C8	H29	1.092345
C8	H30	1.091775
C9	H33	1.091541
C9	H32	1.088241
C9	H31	1.091919
C10	H35	1.091619
C10	H36	1.088242
C10	H34	1.091884
C11	H39	1.092569
C11	H37	1.084464
C11	H38	1.091615
C13	H40	1.094009
C13	C15	1.467769
C13	C14	1.507266
C14	C17	1.385709
C14	C16	1.390793
C16	H41	1.084050
C16	C18	1.386202
C17	H42	1.082189
C17	C19	1.389195
C18	C20	1.391052
C19	H43	1.081530
C19	C20	1.383632
C20	H44	1.082493
C21	C23	1.386049
C21	C22	1.389247
C22	C24	1.387108
C22	H45	1.083012
C23	H46	1.082667
C23	C25	1.388654
C24	H47	1.082409
C24	C26	1.389731
C25	H48	1.082205
C25	C26	1.387939
C26	H49	1.081808

Solvation input


CPCM Dielectric	-0.03809318Eh
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	-1132.68254347	Eh
Nuclear Repulsion	2335.81988423	Eh
Electronic Energy	-3468.50242769	Eh
One Electron Energy	-6179.86189861	Eh
Two Electron Energy	2711.35947092	Eh
Potential Energy	-2260.33214825	Eh
Kinetic Energy	1127.64960478	Eh
Virial Ratio	2.00446321
Dispersion correction	-0.028450806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.89297	-25.82078	1.07219
y	-6.23044	4.60164	-1.62879
z	-5.71517	3.43104	-2.28413
μ [Debye]			7.63379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68254347	Eh
Final Single Point Energy	-1132.71099427
CPCM Dielectric	-0.03809318	Eh
Nuclear Repulsion	2335.81988423	Eh
Dispersion correction	-0.028450806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License