Fenpropathrin_CONF935_water

Title:	Fenpropathrin_CONF935_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459684
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_CONF935_water
O	0.266238	1.856533	0.868012
O	0.550836	3.193926	-0.900747
O	-2.363144	-2.383996	-0.962766
N	-2.065356	1.540939	3.184153
C	3.033825	0.772336	0.023539
C	3.354595	1.804348	-1.037992
C	2.459349	2.164857	0.117534
C	2.129118	-0.392353	-0.309690
C	4.086910	0.379938	1.034452
C	4.725258	2.441735	-1.075742
C	2.786738	1.643618	-2.431221
C	1.019332	2.464018	-0.064580
C	-1.144523	2.059952	0.794697
C	-1.783157	1.170298	-0.244386
C	-1.645295	1.760831	2.136697
C	-1.760220	-0.211656	-0.073212
C	-2.350066	1.737103	-1.374406
C	-2.309215	-1.023923	-1.054276
C	-2.898815	0.909502	-2.345950
C	-2.876993	-0.464686	-2.195719
C	-1.596236	-3.031022	-0.016913
C	-2.238800	-3.672535	1.028886
C	-0.215756	-3.074529	-0.147040
C	-1.482580	-4.375595	1.957859
C	0.529453	-3.767895	0.795266
C	-0.099816	-4.419620	1.848408
H	2.893690	2.806363	0.882654
H	2.709098	-1.198996	-0.763103
H	1.676256	-0.790927	0.599936
H	1.318248	-0.152350	-0.995812
H	4.681391	1.221370	1.385665
H	3.619368	-0.072016	1.911590
H	4.771503	-0.359125	0.612875
H	5.123922	2.664391	-0.087605
H	5.441302	1.795197	-1.587332
H	4.685649	3.384126	-1.625894
H	1.793410	1.202333	-2.466438
H	2.732012	2.609267	-2.936855
H	3.444949	1.004921	-3.023645
H	-1.382239	3.108212	0.590200
H	-1.324576	-0.641229	0.821128
H	-2.365911	2.811698	-1.498340
H	-3.341663	1.340207	-3.233738
H	-3.302496	-1.108606	-2.954951
H	-3.317149	-3.628573	1.112455
H	0.271504	-2.576179	-0.975535
H	-1.979664	-4.883263	2.773634
H	1.606850	-3.800264	0.700807
H	0.485554	-4.962377	2.578472

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	C13	1.427235
O1	C12	1.343844
O2	C12	1.204753
O3	C21	1.378923
O3	C18	1.364214
N4	C15	1.149769
C5	C8	1.511965
C5	C9	1.511592
C5	C6	1.514857
C5	C7	1.509295
C6	C7	1.505547
C6	C11	1.513071
C6	C10	1.512086
C7	H27	1.088848
C7	C12	1.481996
C8	H29	1.091497
C8	H28	1.092077
C8	H30	1.088979
C9	H31	1.088470
C9	H32	1.091892
C9	H33	1.092066
C10	H36	1.091942
C10	H35	1.091996
C10	H34	1.088542
C11	H38	1.091393
C11	H39	1.091852
C11	H37	1.087508
C13	H40	1.094156
C13	C15	1.463287
C13	C14	1.509646
C14	C16	1.392704
C14	C17	1.385496
C16	H41	1.083588
C16	C18	1.386961
C17	H42	1.081834
C17	C19	1.389225
C18	C20	1.392124
C19	C20	1.382548
C19	H43	1.081568
C20	H44	1.082644
C21	C23	1.387282
C21	C22	1.384963
C22	H45	1.082475
C22	C24	1.388939
C23	H46	1.082672
C23	C25	1.387095
C24	H47	1.081808
C24	C26	1.387787
C25	H48	1.082014
C25	C26	1.389184
C26	H49	1.081775

Solvation input


CPCM Dielectric	-0.03401975Eh
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	-1132.68175335	Eh
Nuclear Repulsion	2321.75246361	Eh
Electronic Energy	-3454.43421696	Eh
One Electron Energy	-6152.27879238	Eh
Two Electron Energy	2697.84457542	Eh
Potential Energy	-2260.33876798	Eh
Kinetic Energy	1127.65701463	Eh
Virial Ratio	2.00445591
Dispersion correction	-0.027765367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.49102	-27.08698	1.40404
y	-0.31604	-0.19913	-0.51516
z	-6.97770	6.11937	-0.85834
μ [Debye]			4.38302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68175335	Eh
Final Single Point Energy	-1132.70951872
CPCM Dielectric	-0.03401975	Eh
Nuclear Repulsion	2321.75246361	Eh
Dispersion correction	-0.027765367	Eh

Report data

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