Fenpropathrin_CONF138_water

Title:	Fenpropathrin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459507
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_CONF138_water
O	0.692659	1.346131	0.443617
O	0.841141	2.901428	-1.156350
O	-2.377879	-2.759179	-0.647003
N	-1.141775	1.281775	3.186522
C	3.672030	1.730519	-1.781621
C	3.959084	2.463046	-0.510304
C	2.744374	1.530989	-0.590112
C	3.229443	2.476977	-3.019933
C	4.500141	0.519426	-2.156948
C	5.075490	2.002298	0.399829
C	3.765454	3.958327	-0.421309
C	1.366642	2.026234	-0.513513
C	-0.677881	1.667481	0.642462
C	-1.578309	0.787799	-0.189034
C	-0.925770	1.452314	2.069669
C	-1.542586	-0.589993	-0.003695
C	-2.420187	1.353379	-1.135014
C	-2.378855	-1.395900	-0.760211
C	-3.239513	0.530522	-1.896400
C	-3.229591	-0.841484	-1.709206
C	-2.192588	-3.343644	0.584320
C	-2.854192	-2.889067	1.718484
C	-1.361390	-4.451787	0.641876
C	-2.667227	-3.554905	2.920912
C	-1.193369	-5.115048	1.849765
C	-1.838706	-4.667184	2.993824
H	2.880952	0.593429	-0.063065
H	2.574370	1.853419	-3.630371
H	2.713761	3.412627	-2.832632
H	4.109347	2.708627	-3.623198
H	5.441171	0.826095	-2.617856
H	4.736492	-0.124249	-1.312162
H	3.961904	-0.088769	-2.886230
H	6.030391	2.417605	0.071202
H	4.899676	2.352023	1.418562
H	5.179565	0.920235	0.442406
H	2.947666	4.349069	-1.019548
H	3.582931	4.253053	0.613472
H	4.676995	4.463069	-0.747022
H	-0.878871	2.721668	0.431062
H	-0.873856	-1.027382	0.728830
H	-2.440999	2.426338	-1.274406
H	-3.900798	0.962349	-2.635255
H	-3.876796	-1.482732	-2.293583
H	-3.512368	-2.030560	1.671825
H	-0.855502	-4.795623	-0.251248
H	-3.180596	-3.201558	3.805420
H	-0.546862	-5.981493	1.894164
H	-1.700186	-5.181605	3.935302

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	1.421684
O1	C12	1.353843
O2	C12	1.206381
O3	C18	1.367972
O3	C21	1.375532
N4	C15	1.150262
C5	C7	1.523172
C5	C9	1.514392
C5	C8	1.512118
C5	C6	1.495073
C6	C11	1.510390
C6	C7	1.533173
C6	C10	1.512281
C7	C12	1.466042
C7	H27	1.084182
C8	H30	1.091706
C8	H29	1.084643
C8	H28	1.091137
C9	H31	1.091796
C9	H32	1.088045
C9	H33	1.091537
C10	H36	1.087890
C10	H34	1.091930
C10	H35	1.091346
C11	H39	1.091678
C11	H38	1.091306
C11	H37	1.085977
C13	C14	1.508641
C13	C15	1.464468
C13	H40	1.093799
C14	C16	1.390661
C14	C17	1.386909
C16	C18	1.386055
C16	H41	1.084021
C17	H42	1.082176
C17	C19	1.388559
C18	C20	1.389863
C19	C20	1.384753
C19	H43	1.081517
C20	H44	1.082391
C21	C22	1.389492
C21	C23	1.386428
C22	C24	1.387130
C22	H45	1.082777
C23	H46	1.082505
C23	C25	1.388215
C24	C26	1.388858
C24	H47	1.082015
C25	C26	1.387773
C25	H48	1.081975
C26	H49	1.081757

Solvation input


CPCM Dielectric	-0.03226209Eh
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	-1132.68427231	Eh
Nuclear Repulsion	2219.11798217	Eh
Electronic Energy	-3351.80225448	Eh
One Electron Energy	-5947.45002223	Eh
Two Electron Energy	2595.64776774	Eh
Potential Energy	-2260.33252622	Eh
Kinetic Energy	1127.64825391	Eh
Virial Ratio	2.00446595
Dispersion correction	-0.023538748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.64646	-28.60743	1.03903
y	9.73816	-9.96931	-0.23115
z	-9.68529	8.63649	-1.04880
μ [Debye]			3.79826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68427231	Eh
Final Single Point Energy	-1132.70781106
CPCM Dielectric	-0.03226209	Eh
Nuclear Repulsion	2219.11798217	Eh
Dispersion correction	-0.023538748	Eh

Report data

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