Fenpropathrin_CONF228_water

Title:	Fenpropathrin_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412824
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_CONF228_water
O	0.243678	2.489221	0.648884
O	1.359472	0.575258	0.402627
O	-3.045042	-2.325552	-0.751474
N	-0.436609	0.403582	3.239866
C	3.863819	2.349483	-0.231100
C	3.133000	2.369496	-1.533559
C	2.372364	2.670029	-0.236187
C	4.392033	1.056428	0.346264
C	4.764891	3.507861	0.141264
C	3.296591	3.539595	-2.477842
C	2.864290	1.093343	-2.295120
C	1.337502	1.775817	0.283325
C	-0.900564	1.757331	1.049686
C	-1.493370	0.927413	-0.072281
C	-0.616779	0.977767	2.260086
C	-1.970425	-0.356015	0.149885
C	-1.591113	1.503850	-1.334222
C	-2.524876	-1.070965	-0.905297
C	-2.154079	0.779784	-2.373273
C	-2.616078	-0.511114	-2.170964
C	-2.534374	-3.189645	0.187539
C	-1.167471	-3.363026	0.366988
C	-3.447364	-3.940721	0.912831
C	-0.721615	-4.292856	1.295275
C	-2.986205	-4.877267	1.827717
C	-1.624078	-5.052652	2.028257
H	2.133413	3.718460	-0.097466
H	5.432277	0.932675	0.038175
H	4.380092	1.092342	1.436976
H	3.858179	0.163037	0.039377
H	5.732959	3.412277	-0.354535
H	4.351585	4.480766	-0.116987
H	4.946235	3.509698	1.217588
H	3.365974	4.500084	-1.971493
H	4.197340	3.414677	-3.082441
H	2.447498	3.592919	-3.161393
H	3.689500	0.903942	-2.984407
H	2.747892	0.207320	-1.678707
H	1.957898	1.197604	-2.894545
H	-1.622609	2.523550	1.344912
H	-1.912096	-0.803589	1.134050
H	-1.233023	2.508660	-1.514923
H	-2.228706	1.223459	-3.356942
H	-3.048146	-1.078643	-2.984995
H	-0.453396	-2.784024	-0.205096
H	-4.509228	-3.798024	0.757057
H	0.342505	-4.425347	1.440277
H	-3.699488	-5.466587	2.388886
H	-1.267396	-5.777922	2.747133

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	1.356108
O1	C13	1.416190
O2	C12	1.206672
O3	C18	1.366829
O3	C21	1.374476
N4	C15	1.149834
C5	C6	1.493619
C5	C8	1.511407
C5	C7	1.525521
C5	C9	1.514076
C6	C7	1.533643
C6	C10	1.512470
C6	C11	1.510214
C7	H27	1.084227
C7	C12	1.463027
C8	H30	1.085047
C8	H29	1.091368
C8	H28	1.091944
C9	H32	1.088145
C9	H33	1.091495
C9	H31	1.091837
C10	H34	1.087999
C10	H36	1.091350
C10	H35	1.092013
C11	H37	1.091770
C11	H39	1.091663
C11	H38	1.085611
C13	C14	1.516243
C13	H40	1.093434
C13	C15	1.467420
C14	C16	1.387129
C14	C17	1.390801
C16	C18	1.389956
C16	H41	1.082731
C17	C19	1.385940
C17	H42	1.081908
C18	C20	1.386962
C19	H43	1.081675
C19	C20	1.385926
C20	H44	1.082321
C21	C23	1.386980
C21	C22	1.389492
C22	H45	1.082786
C22	C24	1.387475
C23	C25	1.388093
C23	H46	1.082674
C24	C26	1.388882
C24	H47	1.082096
C25	C26	1.387936
C25	H48	1.082119
C26	H49	1.081675

Solvation input


CPCM Dielectric	-0.03584242Eh
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	-1132.68298410	Eh
Nuclear Repulsion	2268.01969766	Eh
Electronic Energy	-3400.70268176	Eh
One Electron Energy	-6045.99549601	Eh
Two Electron Energy	2645.29281425	Eh
Potential Energy	-2260.33243111	Eh
Kinetic Energy	1127.64944701	Eh
Virial Ratio	2.00446374
Dispersion correction	-0.024904653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.95482	-27.51956	0.43526
y	12.27748	-10.37860	1.89888
z	-11.40282	9.60562	-1.79719
μ [Debye]			6.73702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6829841	Eh
Final Single Point Energy	-1132.70788875
CPCM Dielectric	-0.03584242	Eh
Nuclear Repulsion	2268.01969766	Eh
Dispersion correction	-0.024904653	Eh

Report data

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