Fenpropathrin_CONF1_water

Title:	Fenpropathrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459486
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_CONF1_water
O	0.096162	1.966245	0.771361
O	0.695536	2.114461	-1.376026
O	-2.340599	-2.287796	-0.667747
N	-2.250658	3.223838	2.695083
C	2.882217	0.030653	-0.281040
C	3.589800	1.341787	-0.413697
C	2.243866	1.301918	0.291811
C	2.276344	-0.641831	-1.490202
C	3.327819	-0.987252	0.744327
C	4.768890	1.653179	0.483795
C	3.761105	2.000775	-1.764027
C	0.988562	1.835507	-0.240287
C	-1.202606	2.410750	0.441187
C	-2.089974	1.338329	-0.161369
C	-1.778552	2.856202	1.712982
C	-1.738072	-0.004156	-0.101764
C	-3.286089	1.738177	-0.740165
C	-2.606481	-0.950025	-0.635177
C	-4.145935	0.779341	-1.254741
C	-3.814959	-0.563409	-1.203965
C	-1.278444	-2.815547	0.032461
C	-0.267845	-3.430627	-0.689139
C	-1.257775	-2.795395	1.420381
C	0.776055	-4.044556	-0.009645
C	-0.202160	-3.400370	2.086973
C	0.814728	-4.027392	1.377459
H	2.298111	1.365003	1.372748
H	1.425899	-1.258979	-1.194472
H	1.932331	0.035700	-2.266020
H	3.015591	-1.305523	-1.943870
H	2.505608	-1.666690	0.978578
H	4.150052	-1.590858	0.354260
H	3.655116	-0.542139	1.681667
H	4.935617	2.731375	0.520433
H	4.635933	1.313316	1.509110
H	5.678769	1.192826	0.093587
H	4.725886	1.705237	-2.181507
H	3.003451	1.750319	-2.499333
H	3.773447	3.087020	-1.659344
H	-1.172258	3.280833	-0.224439
H	-0.804697	-0.310967	0.351786
H	-3.546712	2.788226	-0.785962
H	-5.082934	1.080409	-1.703677
H	-4.482966	-1.312171	-1.609898
H	-0.301513	-3.436308	-1.771173
H	-2.056183	-2.318814	1.975444
H	1.564251	-4.528760	-0.571061
H	-0.180070	-3.386366	3.168640
H	1.631868	-4.501349	1.904571

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	1.411877
O1	C12	1.355324
O2	C12	1.205646
O3	C21	1.377311
O3	C18	1.364326
N4	C15	1.150027
C5	C8	1.510427
C5	C9	1.511975
C5	C6	1.495775
C5	C7	1.533547
C6	C11	1.512284
C6	C7	1.520154
C6	C10	1.514170
C7	C12	1.464115
C7	H27	1.084134
C8	H30	1.092148
C8	H28	1.091597
C8	H29	1.085950
C9	H32	1.092044
C9	H31	1.092035
C9	H33	1.088051
C10	H36	1.091818
C10	H35	1.088327
C10	H34	1.091626
C11	H39	1.091347
C11	H37	1.091987
C11	H38	1.085100
C13	H40	1.095912
C13	C15	1.465471
C13	C14	1.516767
C14	C16	1.389120
C14	C17	1.387651
C16	C18	1.390443
C16	H41	1.082141
C17	H42	1.082878
C17	C19	1.386899
C18	C20	1.390471
C19	H43	1.081736
C19	C20	1.383872
C20	H44	1.082432
C21	C23	1.388220
C21	C22	1.385763
C22	C24	1.388650
C22	H45	1.082573
C23	H46	1.082903
C23	C25	1.387322
C24	H47	1.082079
C24	C26	1.387749
C25	H48	1.081983
C25	C26	1.389470
C26	H49	1.081758

Solvation input


CPCM Dielectric	-0.03360610Eh
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	-1132.68335156	Eh
Nuclear Repulsion	2333.27421281	Eh
Electronic Energy	-3465.95756436	Eh
One Electron Energy	-6175.31588190	Eh
Two Electron Energy	2709.35831754	Eh
Potential Energy	-2260.32777743	Eh
Kinetic Energy	1127.64442587	Eh
Virial Ratio	2.00446854
Dispersion correction	-0.027808421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.55710	-27.90141	1.65569
y	-4.89227	3.76615	-1.12612
z	-4.72869	4.23892	-0.48976
μ [Debye]			5.23963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68335156	Eh
Final Single Point Energy	-1132.71115998
CPCM Dielectric	-0.0336061	Eh
Nuclear Repulsion	2333.27421281	Eh
Dispersion correction	-0.027808421	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License