Fenpropathrin_CONF297_water

Title:	Fenpropathrin_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459563
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_CONF297_water
O	0.031820	2.627041	-1.079425
O	0.463136	2.233594	1.071287
O	-1.400907	-2.120289	-1.194837
N	-1.849199	4.664733	0.877787
C	3.465466	1.901331	0.251434
C	2.877675	0.640043	-0.294942
C	2.199409	1.988737	-0.585770
C	3.459258	2.177757	1.737896
C	4.698918	2.492732	-0.397541
C	3.507331	-0.045789	-1.485862
C	2.216284	-0.364236	0.620472
C	0.865115	2.284018	-0.064609
C	-1.346954	2.701799	-0.778235
C	-1.929489	1.367170	-0.354924
C	-1.613117	3.776909	0.185193
C	-1.402820	0.209757	-0.916956
C	-2.990768	1.283591	0.534291
C	-1.935002	-1.021847	-0.574619
C	-3.522389	0.041173	0.854974
C	-3.002326	-1.119788	0.308948
C	-1.116612	-3.246540	-0.463363
C	-0.639211	-3.187588	0.840508
C	-1.271161	-4.465635	-1.108413
C	-0.327194	-4.368848	1.499414
C	-0.943953	-5.636716	-0.440065
C	-0.476931	-5.595658	0.866797
H	2.344696	2.339386	-1.601819
H	2.640899	1.724065	2.286701
H	4.388184	1.802618	2.171642
H	3.427983	3.252396	1.924860
H	4.791761	3.547443	-0.131731
H	5.598605	1.984660	-0.044734
H	4.687938	2.435039	-1.484124
H	3.900269	0.645420	-2.228279
H	4.327042	-0.691021	-1.162555
H	2.771834	-0.677790	-1.987395
H	2.970381	-1.049204	1.013088
H	1.694836	0.063721	1.471429
H	1.494789	-0.964389	0.062351
H	-1.816278	3.014638	-1.714821
H	-0.579778	0.244429	-1.619900
H	-3.414290	2.172457	0.983955
H	-4.354100	-0.021143	1.543547
H	-3.425919	-2.082087	0.565853
H	-0.503379	-2.238158	1.343514
H	-1.640377	-4.495794	-2.125887
H	0.041495	-4.323243	2.515672
H	-1.063983	-6.586073	-0.945554
H	-0.229276	-6.511267	1.386953

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	1.357165
O1	C13	1.413266
O2	C12	1.205981
O3	C18	1.369855
O3	C21	1.372705
N4	C15	1.150501
C5	C8	1.511959
C5	C9	1.514043
C5	C7	1.520346
C5	C6	1.494949
C6	C11	1.511290
C6	C10	1.511662
C6	C7	1.537401
C7	H27	1.084628
C7	C12	1.462580
C8	H30	1.091230
C8	H28	1.084774
C8	H29	1.091681
C9	H31	1.091646
C9	H33	1.088169
C9	H32	1.091809
C10	H34	1.087820
C10	H35	1.092144
C10	H36	1.091749
C11	H38	1.085902
C11	H37	1.091783
C11	H39	1.091896
C13	C15	1.467957
C13	H40	1.093310
C13	C14	1.516501
C14	C16	1.390275
C14	C17	1.387084
C16	C18	1.384652
C16	H41	1.082927
C17	H42	1.082428
C17	C19	1.388906
C18	C20	1.389051
C19	H43	1.081554
C19	C20	1.384356
C20	H44	1.082336
C21	C23	1.387864
C21	C22	1.389772
C22	H45	1.082997
C22	C24	1.388124
C23	H46	1.082813
C23	C25	1.387510
C24	C26	1.388412
C24	H47	1.082031
C25	H48	1.082222
C25	C26	1.388410
C26	H49	1.081774

Solvation input


CPCM Dielectric	-0.03568277Eh
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	-1132.68276499	Eh
Nuclear Repulsion	2300.40966630	Eh
Electronic Energy	-3433.09243129	Eh
One Electron Energy	-6110.01249962	Eh
Two Electron Energy	2676.92006833	Eh
Potential Energy	-2260.33412310	Eh
Kinetic Energy	1127.65135811	Eh
Virial Ratio	2.00446185
Dispersion correction	-0.026499583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.47188	-25.59006	0.88182
y	-6.22194	4.22367	-1.99826
z	2.18953	-3.57019	-1.38066
μ [Debye]			6.56792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68276499	Eh
Final Single Point Energy	-1132.70926457
CPCM Dielectric	-0.03568277	Eh
Nuclear Repulsion	2300.4096663	Eh
Dispersion correction	-0.026499583	Eh

Report data

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