Fenpropathrin_CONF441_water

Title:	Fenpropathrin_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459586
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF441_water
O	0.846942	1.886819	0.468306
O	0.901420	2.913568	-1.520175
O	-1.375012	-2.878761	1.074619
N	-1.356914	2.354189	2.884798
C	3.954198	2.272013	-1.539134
C	3.909304	3.474320	-0.652396
C	2.944086	2.312701	-0.395722
C	3.513864	2.351058	-2.983381
C	5.067539	1.259084	-1.376735
C	4.973632	3.678012	0.403375
C	3.397112	4.800469	-1.162639
C	1.496216	2.428071	-0.589141
C	-0.577332	1.872212	0.437157
C	-1.086882	0.547511	-0.071903
C	-1.004082	2.134694	1.812259
C	-1.050291	-0.578723	0.742268
C	-1.548511	0.452509	-1.377603
C	-1.476102	-1.798242	0.241285
C	-1.963007	-0.778063	-1.867941
C	-1.926389	-1.909319	-1.069370
C	-2.359662	-3.836758	1.084012
C	-1.953371	-5.151536	1.261749
C	-3.707930	-3.516080	0.984874
C	-2.908286	-6.155096	1.341006
C	-4.650338	-4.532348	1.053409
C	-4.258570	-5.852786	1.230583
H	3.207256	1.702722	0.461170
H	2.786219	3.125326	-3.203258
H	4.388257	2.542016	-3.608822
H	3.089879	1.397919	-3.304378
H	5.970035	1.598962	-1.888777
H	5.326662	1.060525	-0.338862
H	4.776070	0.307622	-1.825335
H	5.863131	4.132755	-0.037544
H	4.609278	4.354689	1.178216
H	5.279098	2.757198	0.896003
H	2.974755	5.382358	-0.341351
H	4.230657	5.375382	-1.571162
H	2.640591	4.732351	-1.938406
H	-0.970259	2.685378	-0.179418
H	-0.700236	-0.519927	1.766602
H	-1.584923	1.329925	-2.009466
H	-2.314371	-0.859741	-2.887529
H	-2.244774	-2.864032	-1.467648
H	-0.899462	-5.385178	1.343342
H	-4.029151	-2.489758	0.859829
H	-2.589956	-7.179464	1.483144
H	-5.700417	-4.284008	0.972801
H	-4.999986	-6.638577	1.285107

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	1.353774
O1	C13	1.424689
O2	C12	1.206778
O3	C21	1.373820
O3	C18	1.368278
N4	C15	1.150221
C5	C8	1.511950
C5	C9	1.513911
C5	C7	1.526228
C5	C6	1.494611
C6	C10	1.512923
C6	C11	1.510417
C6	C7	1.531955
C7	C12	1.465281
C7	H27	1.084249
C8	H29	1.091881
C8	H30	1.091456
C8	H28	1.085036
C9	H33	1.091548
C9	H31	1.091881
C9	H32	1.088003
C10	H34	1.091975
C10	H36	1.088067
C10	H35	1.091341
C11	H38	1.091885
C11	H39	1.085716
C11	H37	1.091556
C13	H40	1.093524
C13	C14	1.507851
C13	C15	1.463529
C14	C16	1.390186
C14	C17	1.388157
C16	H41	1.084092
C16	C18	1.385469
C17	H42	1.081867
C17	C19	1.388001
C18	C20	1.390292
C19	C20	1.385206
C19	H43	1.081521
C20	H44	1.082345
C21	C23	1.389420
C21	C22	1.387553
C22	H45	1.082576
C22	C24	1.387544
C23	H46	1.082662
C23	C25	1.387671
C24	C26	1.388111
C24	H47	1.082066
C25	C26	1.388679
C25	H48	1.082052
C26	H49	1.081729

Solvation input


CPCM Dielectric	-0.03140604Eh
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	-1132.68413204	Eh
Nuclear Repulsion	2170.71788186	Eh
Electronic Energy	-3303.40201390	Eh
One Electron Energy	-5850.50106027	Eh
Two Electron Energy	2547.09904637	Eh
Potential Energy	-2260.32784078	Eh
Kinetic Energy	1127.64370873	Eh
Virial Ratio	2.00446987
Dispersion correction	-0.023010270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.20054	-26.37647	0.82407
y	11.69030	-12.55329	-0.86299
z	-13.22580	11.57936	-1.64643
μ [Debye]			5.16841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68413204	Eh
Final Single Point Energy	-1132.70714231
CPCM Dielectric	-0.03140604	Eh
Nuclear Repulsion	2170.71788186	Eh
Dispersion correction	-0.023010270	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License