Fenpropathrin_CONF593_water

Title:	Fenpropathrin_CONF593_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419566
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_CONF593_water
O	0.146065	2.460082	0.316618
O	1.114370	0.474743	0.620135
O	-2.551477	-2.373407	-1.033093
N	-0.855491	0.908158	3.223000
C	3.765976	2.020682	-0.127103
C	3.252120	1.507561	-1.431825
C	2.298952	2.251320	-0.494471
C	4.150550	1.075205	0.987044
C	4.619761	3.269265	-0.089997
C	3.584930	2.234615	-2.716900
C	3.099964	0.024450	-1.679491
C	1.181785	1.600879	0.190869
C	-1.080201	1.976347	0.846903
C	-1.838943	1.114393	-0.135381
C	-0.909682	1.344828	2.159882
C	-1.823404	-0.274183	-0.067638
C	-2.544834	1.763069	-1.140358
C	-2.525414	-1.008891	-1.014090
C	-3.233770	1.014970	-2.083935
C	-3.230055	-0.367869	-2.027064
C	-2.031478	-3.071899	0.036656
C	-0.847688	-3.767792	-0.142429
C	-2.708754	-3.103117	1.247443
C	-0.336883	-4.515772	0.910454
C	-2.182409	-3.844889	2.294932
C	-0.998404	-4.552949	2.129824
H	2.073419	3.265975	-0.802450
H	5.208753	0.823658	0.893097
H	4.018175	1.560004	1.955918
H	3.597807	0.141576	1.011028
H	4.589111	3.714767	0.905902
H	5.661193	3.024575	-0.308596
H	4.300663	4.033525	-0.795484
H	2.872478	1.959682	-3.496703
H	3.557461	3.318262	-2.622968
H	4.579905	1.953379	-3.067862
H	4.007308	-0.349850	-2.157677
H	2.933031	-0.576148	-0.791241
H	2.272142	-0.163228	-2.365498
H	-1.661628	2.882574	1.031888
H	-1.273001	-0.775642	0.716662
H	-2.564596	2.844599	-1.182001
H	-3.789420	1.513902	-2.866442
H	-3.773118	-0.951793	-2.759199
H	-0.334085	-3.728716	-1.094522
H	-3.634135	-2.554355	1.370634
H	0.584820	-5.065880	0.774792
H	-2.704299	-3.872021	3.242322
H	-0.595096	-5.133235	2.948908

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	1.351576
O1	C13	1.420891
O2	C12	1.207061
O3	C21	1.379367
O3	C18	1.364897
N4	C15	1.150581
C5	C7	1.529808
C5	C9	1.513038
C5	C6	1.493198
C5	C8	1.511009
C6	C11	1.511327
C6	C7	1.529817
C6	C10	1.513535
C7	H27	1.084085
C7	C12	1.463156
C8	H29	1.091453
C8	H28	1.091740
C8	H30	1.085248
C9	H31	1.091433
C9	H32	1.091897
C9	H33	1.087947
C10	H36	1.091899
C10	H35	1.088057
C10	H34	1.091453
C11	H37	1.091804
C11	H39	1.091383
C11	H38	1.085160
C13	C14	1.511137
C13	C15	1.466904
C13	H40	1.092485
C14	C16	1.390314
C14	C17	1.388899
C16	H41	1.081449
C16	C18	1.388663
C17	H42	1.082512
C17	C19	1.387308
C18	C20	1.390519
C19	C20	1.384013
C19	H43	1.081664
C20	H44	1.082546
C21	C23	1.387690
C21	C22	1.384809
C22	H45	1.082495
C22	C24	1.388869
C23	C25	1.387263
C23	H46	1.082888
C24	C26	1.387752
C24	H47	1.081924
C25	C26	1.389416
C25	H48	1.081967
C26	H49	1.081798

Solvation input


CPCM Dielectric	-0.03583735Eh
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	-1132.68272508	Eh
Nuclear Repulsion	2284.28764573	Eh
Electronic Energy	-3416.97037081	Eh
One Electron Energy	-6078.88545263	Eh
Two Electron Energy	2661.91508183	Eh
Potential Energy	-2260.34373335	Eh
Kinetic Energy	1127.66100827	Eh
Virial Ratio	2.00445321
Dispersion correction	-0.024643697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.45708	-27.97627	0.48082
y	8.01917	-6.55221	1.46696
z	-9.22242	7.33426	-1.88817
μ [Debye]			6.19924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68272508	Eh
Final Single Point Energy	-1132.70736878
CPCM Dielectric	-0.03583735	Eh
Nuclear Repulsion	2284.28764573	Eh
Dispersion correction	-0.024643697	Eh

Report data

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