Fenpropathrin_CONF125_water

Title:	Fenpropathrin_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412861
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_CONF125_water
O	0.158604	2.675751	0.590316
O	0.686769	2.190653	-1.523085
O	-1.516326	-2.005635	1.179183
N	-2.446047	3.852502	2.221220
C	3.121486	0.777148	-0.041511
C	3.663989	2.068878	-0.564463
C	2.357278	2.083586	0.214401
C	2.554272	-0.265020	-0.977322
C	3.735263	0.130052	1.179889
C	4.834503	2.725749	0.136206
C	3.702707	2.355673	-2.047817
C	1.035907	2.310778	-0.374525
C	-1.202918	2.745218	0.207198
C	-1.803970	1.383277	-0.065820
C	-1.884623	3.368346	1.342222
C	-1.377880	0.278492	0.660091
C	-2.786760	1.252526	-1.035118
C	-1.943937	-0.960617	0.405063
C	-3.355210	0.007588	-1.266642
C	-2.941642	-1.105312	-0.552364
C	-1.322487	-3.241638	0.611309
C	-1.672547	-4.346264	1.375150
C	-0.747305	-3.397274	-0.644656
C	-1.447127	-5.620481	0.873692
C	-0.540092	-4.677870	-1.137778
C	-0.888035	-5.792632	-0.385821
H	2.435113	2.446812	1.233252
H	3.347607	-0.953025	-1.274493
H	1.789249	-0.855074	-0.467956
H	2.111485	0.128031	-1.886564
H	4.046046	0.843960	1.939294
H	3.017575	-0.547580	1.646037
H	4.608969	-0.461172	0.898219
H	5.773707	2.266005	-0.176829
H	4.882550	3.783465	-0.128706
H	4.780497	2.668572	1.221412
H	4.671355	2.045254	-2.444857
H	2.937976	1.855291	-2.632139
H	3.609682	3.427975	-2.229053
H	-1.346512	3.399416	-0.658660
H	-0.609967	0.363390	1.419607
H	-3.107006	2.114273	-1.606724
H	-4.127878	-0.100112	-2.015739
H	-3.393708	-2.070509	-0.741524
H	-2.113056	-4.208209	2.355023
H	-0.459682	-2.536425	-1.235661
H	-1.719559	-6.480869	1.471146
H	-0.096228	-4.800635	-2.117259
H	-0.721577	-6.787217	-0.777485

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	1.354173
O1	C13	1.416103
O2	C12	1.206448
O3	C18	1.369005
O3	C21	1.373957
N4	C15	1.149888
C5	C6	1.495445
C5	C9	1.512373
C5	C8	1.511155
C5	C7	1.535020
C6	C11	1.511320
C6	C10	1.514107
C6	C7	1.521295
C7	H27	1.084458
C7	C12	1.464401
C8	H29	1.092189
C8	H30	1.085021
C8	H28	1.091349
C9	H31	1.087634
C9	H33	1.091900
C9	H32	1.091584
C10	H35	1.091444
C10	H36	1.088052
C10	H34	1.091540
C11	H39	1.091481
C11	H38	1.084725
C11	H37	1.091916
C13	C14	1.513501
C13	C15	1.463315
C13	H40	1.094671
C14	C16	1.388902
C14	C17	1.386546
C16	C18	1.385948
C16	H41	1.083403
C17	H42	1.082543
C17	C19	1.388024
C18	C20	1.390330
C19	H43	1.081555
C19	C20	1.385561
C20	H44	1.082474
C21	C22	1.387874
C21	C23	1.390146
C22	C24	1.387769
C22	H45	1.083171
C23	H46	1.083086
C23	C25	1.387816
C24	H47	1.082330
C24	C26	1.388738
C25	C26	1.388956
C25	H48	1.082344
C26	H49	1.081808

Solvation input


CPCM Dielectric	-0.03383248Eh
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	-1132.68373428	Eh
Nuclear Repulsion	2266.73237368	Eh
Electronic Energy	-3399.41610796	Eh
One Electron Energy	-6042.39671035	Eh
Two Electron Energy	2642.98060239	Eh
Potential Energy	-2260.33384716	Eh
Kinetic Energy	1127.65011288	Eh
Virial Ratio	2.00446381
Dispersion correction	-0.025247015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50157	-27.17601	1.32557
y	-4.12620	2.73252	-1.39368
z	-7.79104	6.56761	-1.22343
μ [Debye]			5.79410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68373428	Eh
Final Single Point Energy	-1132.70898129
CPCM Dielectric	-0.03383248	Eh
Nuclear Repulsion	2266.73237368	Eh
Dispersion correction	-0.025247015	Eh

Report data

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