Fenpropathrin_CONF710_water

Title:	Fenpropathrin_CONF710_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412708
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_CONF710_water
O	0.415433	1.883699	0.288950
O	0.390619	2.901456	-1.691903
O	-2.699900	-2.359815	-0.495107
N	-1.434202	1.978875	3.010479
C	3.451957	1.841438	0.174597
C	3.093461	0.641267	-0.643096
C	2.433236	1.987343	-0.953790
C	3.062094	1.939097	1.632409
C	4.767229	2.552071	-0.067411
C	4.045507	0.132856	-1.704358
C	2.296991	-0.500528	-0.053862
C	1.004919	2.302828	-0.837808
C	-0.970402	2.165817	0.444945
C	-1.846988	1.207064	-0.325202
C	-1.215862	2.055322	1.883975
C	-1.810068	-0.152984	-0.027631
C	-2.674039	1.694862	-1.324621
C	-2.618286	-1.020831	-0.747688
C	-3.477769	0.812662	-2.034135
C	-3.450089	-0.541583	-1.755504
C	-1.682280	-3.012586	0.163122
C	-0.388274	-3.012178	-0.339232
C	-2.005801	-3.730073	1.304102
C	0.592798	-3.736590	0.321973
C	-1.017359	-4.462503	1.948150
C	0.283153	-4.464823	1.463948
H	2.831646	2.463900	-1.842913
H	2.189100	1.362257	1.919817
H	3.895396	1.583736	2.242233
H	2.879654	2.978487	1.911178
H	4.722746	3.566122	0.334203
H	5.582400	2.033218	0.440796
H	5.029269	2.633979	-1.120305
H	4.798633	-0.520997	-1.259536
H	3.501244	-0.453037	-2.447465
H	4.565700	0.926630	-2.236282
H	1.637250	-0.233083	0.765433
H	1.686991	-0.969054	-0.827978
H	2.985051	-1.260769	0.322099
H	-1.197393	3.196414	0.156158
H	-1.171953	-0.520951	0.767728
H	-2.695185	2.753688	-1.546784
H	-4.125612	1.182752	-2.817198
H	-4.075066	-1.231098	-2.308482
H	-0.145771	-2.457790	-1.237468
H	-3.021138	-3.723375	1.679563
H	1.603116	-3.737142	-0.065662
H	-1.269361	-5.029361	2.834731
H	1.051064	-5.034711	1.969656

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	1.338935
O1	C13	1.422836
O2	C12	1.210454
O3	C21	1.376563
O3	C18	1.365041
N4	C15	1.150012
C5	C8	1.512199
C5	C9	1.514433
C5	C7	1.527199
C5	C6	1.495845
C6	C10	1.513655
C6	C11	1.511707
C6	C7	1.531127
C7	H27	1.084609
C7	C12	1.467335
C8	H28	1.085111
C8	H29	1.092043
C8	H30	1.091480
C9	H33	1.088099
C9	H31	1.091591
C9	H32	1.091781
C10	H36	1.087944
C10	H34	1.092057
C10	H35	1.091651
C11	H37	1.085371
C11	H39	1.092126
C11	H38	1.091271
C13	C14	1.510211
C13	C15	1.463990
C13	H40	1.094099
C14	C16	1.392710
C14	C17	1.385929
C16	H41	1.084060
C16	C18	1.387392
C17	H42	1.082089
C17	C19	1.388405
C18	C20	1.391858
C19	H43	1.081598
C19	C20	1.382889
C20	H44	1.082503
C21	C23	1.386106
C21	C22	1.388096
C22	H45	1.083043
C22	C24	1.387252
C23	H46	1.082555
C23	C25	1.388621
C24	H47	1.082129
C24	C26	1.389356
C25	H48	1.082062
C25	C26	1.387728
C26	H49	1.081758

Solvation input


CPCM Dielectric	-0.03489877Eh
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	-1132.68154249	Eh
Nuclear Repulsion	2315.21529237	Eh
Electronic Energy	-3447.89683486	Eh
One Electron Energy	-6139.07799808	Eh
Two Electron Energy	2691.18116323	Eh
Potential Energy	-2260.33379808	Eh
Kinetic Energy	1127.65225559	Eh
Virial Ratio	2.00445996
Dispersion correction	-0.027284148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.06476	-27.57997	1.48479
y	-0.55820	-0.16143	-0.71962
z	-1.71631	0.92505	-0.79126
μ [Debye]			4.65125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68154249	Eh
Final Single Point Energy	-1132.70882664
CPCM Dielectric	-0.03489877	Eh
Nuclear Repulsion	2315.21529237	Eh
Dispersion correction	-0.027284148	Eh

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