Fenpropathrin_CONF920_water

Title:	Fenpropathrin_CONF920_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459682
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_CONF920_water
O	0.457235	1.659996	-0.841747
O	0.177073	3.182757	0.754002
O	-2.531538	-2.480519	0.800620
N	-1.764251	4.103092	-1.774747
C	2.893890	0.788849	0.892028
C	3.430272	1.578453	-0.259959
C	2.295175	2.163464	0.573730
C	2.087964	-0.470388	0.669192
C	3.671149	0.704511	2.187472
C	4.754496	2.300159	-0.116553
C	3.237876	1.116311	-1.687298
C	0.897202	2.389045	0.191464
C	-0.926420	1.702483	-1.165849
C	-1.785706	0.991973	-0.145105
C	-1.378411	3.066626	-1.458174
C	-1.738827	-0.400130	-0.154198
C	-2.582684	1.663013	0.770226
C	-2.489231	-1.116388	0.766931
C	-3.334947	0.930924	1.679927
C	-3.288036	-0.451328	1.691211
C	-1.537618	-3.200212	0.171753
C	-0.239341	-3.171058	0.660485
C	-1.876194	-3.981811	-0.920441
C	0.734887	-3.934215	0.034440
C	-0.894018	-4.751087	-1.531470
C	0.411196	-4.725976	-1.060818
H	2.608105	2.938706	1.264836
H	2.753008	-1.335283	0.716378
H	1.347383	-0.587665	1.462534
H	1.564390	-0.521876	-0.280318
H	3.002802	0.444752	3.010434
H	4.431634	-0.076659	2.124870
H	4.168216	1.634313	2.455681
H	4.885212	2.782466	0.850136
H	5.585226	1.606255	-0.259644
H	4.841007	3.077154	-0.878476
H	4.123120	0.556673	-1.996488
H	2.380296	0.472909	-1.853620
H	3.147420	1.972215	-2.358279
H	-0.988260	1.162130	-2.113448
H	-1.129546	-0.908741	-0.891683
H	-2.635303	2.743202	0.781664
H	-3.959992	1.446632	2.396398
H	-3.873948	-1.017405	2.404071
H	0.007931	-2.560000	1.519526
H	-2.894875	-3.992582	-1.286483
H	1.749681	-3.912377	0.409588
H	-1.153431	-5.367378	-2.382144
H	1.173635	-5.323161	-1.542844

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	1.338883
O1	C13	1.421741
O2	C12	1.210377
O3	C21	1.378880
O3	C18	1.365203
N4	C15	1.150371
C5	C7	1.532756
C5	C6	1.496080
C5	C8	1.511572
C5	C9	1.513083
C6	C10	1.514924
C6	C11	1.512577
C6	C7	1.525031
C7	H27	1.084690
C7	C12	1.466746
C8	H29	1.091607
C8	H28	1.092041
C8	H30	1.085518
C9	H31	1.091526
C9	H32	1.092009
C9	H33	1.087908
C10	H34	1.088207
C10	H36	1.091665
C10	H35	1.091829
C11	H39	1.091315
C11	H37	1.091994
C11	H38	1.084930
C13	C14	1.511660
C13	C15	1.466505
C13	H40	1.092588
C14	C17	1.386831
C14	C16	1.392922
C16	H41	1.083417
C16	C18	1.387303
C17	H42	1.081530
C17	C19	1.389032
C18	C20	1.390931
C19	C20	1.383094
C19	H43	1.081650
C20	H44	1.082546
C21	C22	1.387527
C21	C23	1.385070
C22	H45	1.082814
C22	C24	1.386889
C23	H46	1.082503
C23	C25	1.389177
C24	H47	1.082137
C24	C26	1.389695
C25	C26	1.387706
C25	H48	1.082015
C26	H49	1.081800

Solvation input


CPCM Dielectric	-0.03881006Eh
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	-1132.68007029	Eh
Nuclear Repulsion	2319.61366082	Eh
Electronic Energy	-3452.29373111	Eh
One Electron Energy	-6147.68596789	Eh
Two Electron Energy	2695.39223678	Eh
Potential Energy	-2260.33946892	Eh
Kinetic Energy	1127.65939862	Eh
Virial Ratio	2.00445229
Dispersion correction	-0.027540070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.89540	-26.99592	1.89948
y	-4.95237	2.02770	-2.92467
z	2.61490	-2.78422	-0.16932
μ [Debye]			8.87461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68007029	Eh
Final Single Point Energy	-1132.70761036
CPCM Dielectric	-0.03881006	Eh
Nuclear Repulsion	2319.61366082	Eh
Dispersion correction	-0.027540070	Eh

Report data

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