Fenpropathrin_CONF343_water

Title:	Fenpropathrin_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412794
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_CONF343_water
O	0.284526	2.733166	-0.058526
O	1.451759	1.277510	-1.281103
O	-2.756295	-2.340007	-0.707464
N	-2.831632	3.803976	0.040911
C	3.813396	2.152193	0.644119
C	3.947278	3.037870	-0.551863
C	2.580830	2.890132	0.113021
C	3.928837	0.650918	0.517638
C	4.310593	2.618731	1.994611
C	4.587649	4.402432	-0.413735
C	4.214751	2.459409	-1.922547
C	1.446179	2.196105	-0.498607
C	-0.909181	2.120455	-0.513974
C	-1.199626	0.802979	0.170537
C	-1.973018	3.076406	-0.197200
C	-1.783293	-0.217191	-0.564004
C	-0.928067	0.633281	1.522643
C	-2.120963	-1.408752	0.064142
C	-1.258549	-0.567628	2.131125
C	-1.863981	-1.591419	1.416692
C	-2.607030	-3.681905	-0.449340
C	-3.750518	-4.464709	-0.494879
C	-1.360985	-4.252250	-0.222050
C	-3.643928	-5.837207	-0.317084
C	-1.271725	-5.623871	-0.032206
C	-2.407672	-6.421443	-0.080468
H	2.279629	3.738994	0.716478
H	4.969346	0.358864	0.673618
H	3.333201	0.159799	1.289876
H	3.620138	0.245401	-0.441267
H	4.140473	3.677512	2.177965
H	3.808141	2.066694	2.791035
H	5.382177	2.430968	2.090547
H	4.309156	4.922426	0.500642
H	5.676062	4.316406	-0.432546
H	4.294738	5.039251	-1.250263
H	3.835018	1.455107	-2.081829
H	3.783080	3.100348	-2.693770
H	5.293267	2.429177	-2.091179
H	-0.903123	1.988103	-1.601702
H	-1.985989	-0.087558	-1.620281
H	-0.472296	1.423945	2.103700
H	-1.056706	-0.708188	3.184531
H	-2.132437	-2.511980	1.918109
H	-4.713530	-4.004880	-0.675390
H	-0.467185	-3.641936	-0.198028
H	-4.535653	-6.448364	-0.357189
H	-0.302485	-6.070825	0.146105
H	-2.328434	-7.490590	0.063030

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	1.353345
O1	C13	1.416963
O2	C12	1.206710
O3	C18	1.366111
O3	C21	1.374627
N4	C15	1.150336
C5	C8	1.511010
C5	C7	1.531613
C5	C9	1.512842
C5	C6	1.494229
C6	C11	1.511600
C6	C10	1.513666
C6	C7	1.526787
C7	H27	1.084181
C7	C12	1.463966
C8	H28	1.091918
C8	H29	1.091939
C8	H30	1.085927
C9	H31	1.087923
C9	H33	1.092131
C9	H32	1.091556
C10	H36	1.091382
C10	H35	1.091969
C10	H34	1.088135
C11	H38	1.091754
C11	H39	1.092038
C11	H37	1.085445
C13	H40	1.095767
C13	C15	1.464902
C13	C14	1.512831
C14	C17	1.389508
C14	C16	1.385989
C16	C18	1.388671
C16	H41	1.083334
C17	H42	1.081898
C17	C19	1.386236
C18	C20	1.388812
C19	H43	1.081740
C19	C20	1.387483
C20	H44	1.082091
C21	C23	1.389094
C21	C22	1.386514
C22	C24	1.388065
C22	H45	1.082321
C23	H46	1.082561
C23	C25	1.387571
C24	H47	1.081802
C24	C26	1.387677
C25	C26	1.388822
C25	H48	1.082122
C26	H49	1.081640

Solvation input


CPCM Dielectric	-0.03390991Eh
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	-1132.68413833	Eh
Nuclear Repulsion	2192.75622310	Eh
Electronic Energy	-3325.44036144	Eh
One Electron Energy	-5894.57414871	Eh
Two Electron Energy	2569.13378728	Eh
Potential Energy	-2260.33065718	Eh
Kinetic Energy	1127.64651885	Eh
Virial Ratio	2.00446737
Dispersion correction	-0.023503593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.50904	-31.43968	2.06936
y	5.91135	-6.95798	-1.04663
z	3.92842	-3.07372	0.85471
μ [Debye]			6.28200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68413833	Eh
Final Single Point Energy	-1132.70764193
CPCM Dielectric	-0.03390991	Eh
Nuclear Repulsion	2192.7562231	Eh
Dispersion correction	-0.023503593	Eh

Report data

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