Fenpropathrin_CONF585_water

Title:	Fenpropathrin_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412751
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_CONF585_water
O	0.105483	2.475308	0.223215
O	1.033862	0.499753	0.676809
O	-2.599434	-2.363208	-1.008233
N	-1.006409	1.078642	3.175839
C	3.722153	2.001991	-0.029469
C	3.287933	1.362892	-1.307368
C	2.279321	2.186516	-0.506350
C	4.030701	1.170151	1.193433
C	4.575216	3.251014	-0.061815
C	3.700399	1.967875	-2.631874
C	3.156070	-0.138302	-1.423676
C	1.130779	1.596703	0.181939
C	-1.142313	2.042390	0.749688
C	-1.900588	1.151855	-0.207034
C	-1.015240	1.466818	2.092718
C	-1.874546	-0.234903	-0.103522
C	-2.617586	1.769418	-1.223224
C	-2.575977	-0.998585	-1.026783
C	-3.307381	0.992157	-2.142667
C	-3.291271	-0.388476	-2.051741
C	-1.979818	-3.031205	0.028372
C	-2.589580	-3.102334	1.272351
C	-0.765685	-3.652744	-0.213253
C	-1.964739	-3.808128	2.290359
C	-0.155351	-4.365100	0.810906
C	-0.748977	-4.440751	2.063182
H	2.069338	3.166715	-0.919393
H	5.089218	0.902998	1.189242
H	3.846961	1.750147	2.099712
H	3.464372	0.248166	1.275241
H	5.626002	2.989844	-0.203003
H	4.295148	3.946836	-0.849965
H	4.493517	3.785563	0.886258
H	3.033412	1.622954	-3.424011
H	3.674352	3.055486	-2.639183
H	4.712838	1.655435	-2.895431
H	4.093033	-0.547271	-1.806821
H	2.935294	-0.654628	-0.495386
H	2.374161	-0.397336	-2.139645
H	-1.707107	2.968183	0.880833
H	-1.318861	-0.711422	0.692120
H	-2.646345	2.849375	-1.291202
H	-3.871453	1.466777	-2.934214
H	-3.833348	-0.994837	-2.766168
H	-3.538994	-2.610654	1.444052
H	-0.305133	-3.585482	-1.190657
H	-2.433231	-3.864533	3.263948
H	0.790108	-4.858039	0.626833
H	-0.268113	-4.993032	2.859441

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	1.350882
O1	C13	1.421825
O2	C12	1.207306
O3	C21	1.380106
O3	C18	1.364951
N4	C15	1.150613
C5	C9	1.512885
C5	C7	1.530761
C5	C6	1.493325
C5	C8	1.510844
C6	C11	1.511456
C6	C7	1.528818
C6	C10	1.513423
C7	H27	1.084199
C7	C12	1.463137
C8	H30	1.085116
C8	H28	1.091717
C8	H29	1.091557
C9	H31	1.091923
C9	H33	1.091448
C9	H32	1.088020
C10	H36	1.091840
C10	H35	1.087947
C10	H34	1.091478
C11	H37	1.091767
C11	H39	1.091372
C11	H38	1.084923
C13	C14	1.511076
C13	C15	1.466683
C13	H40	1.092375
C14	C16	1.390860
C14	C17	1.388565
C16	H41	1.081158
C16	C18	1.388390
C17	H42	1.082476
C17	C19	1.387562
C18	C20	1.390833
C19	C20	1.383718
C19	H43	1.081660
C20	H44	1.082556
C21	C22	1.387210
C21	C23	1.385212
C22	C24	1.387412
C22	H45	1.082875
C23	C25	1.388834
C23	H46	1.082567
C24	C26	1.389208
C24	H47	1.081916
C25	H48	1.082019
C25	C26	1.387916
C26	H49	1.081792

Solvation input


CPCM Dielectric	-0.03572422Eh
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	-1132.68260431	Eh
Nuclear Repulsion	2290.19575956	Eh
Electronic Energy	-3422.87836386	Eh
One Electron Energy	-6090.70560292	Eh
Two Electron Energy	2667.82723905	Eh
Potential Energy	-2260.34576010	Eh
Kinetic Energy	1127.66315579	Eh
Virial Ratio	2.00445119
Dispersion correction	-0.024745763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10311	-28.46570	0.63741
y	7.15145	-5.80301	1.34844
z	-8.26247	6.31233	-1.95014
μ [Debye]			6.24044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68260431	Eh
Final Single Point Energy	-1132.70735007
CPCM Dielectric	-0.03572422	Eh
Nuclear Repulsion	2290.19575956	Eh
Dispersion correction	-0.024745763	Eh

Report data

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