Fenpropathrin_CONF571_water

Title:	Fenpropathrin_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419573
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_CONF571_water
O	0.349286	1.871786	-0.537115
O	-0.084264	1.540576	1.618176
O	-2.376075	-2.345550	-0.759836
N	-1.410258	4.500391	0.687218
C	2.839700	0.093348	-0.164435
C	3.295197	1.494218	0.088874
C	2.065425	0.962794	0.830393
C	2.242506	-0.316461	-1.490944
C	3.609024	-1.058376	0.448103
C	4.505636	1.747817	0.962624
C	3.183580	2.561697	-0.976467
C	0.695496	1.465893	0.696008
C	-0.966852	2.348094	-0.734208
C	-2.035559	1.289322	-0.544028
C	-1.211274	3.537351	0.090644
C	-1.707909	-0.039838	-0.765708
C	-3.336596	1.639284	-0.204411
C	-2.671191	-1.020060	-0.576955
C	-4.298767	0.650000	-0.066281
C	-3.971483	-0.686935	-0.231325
C	-1.204533	-2.848645	-0.246530
C	-0.594813	-3.869551	-0.961733
C	-0.668517	-2.407163	0.959040
C	0.557144	-4.460363	-0.460991
C	0.488801	-3.001141	1.440768
C	1.105926	-4.028810	0.738727
H	2.255042	0.707745	1.867276
H	1.520771	-1.124116	-1.348379
H	1.748036	0.477415	-2.040881
H	3.036175	-0.705236	-2.132540
H	3.001371	-1.964334	0.440837
H	4.508729	-1.264143	-0.135763
H	3.912897	-0.880529	1.477783
H	4.565301	1.090955	1.827968
H	5.423515	1.624470	0.384319
H	4.489663	2.773886	1.334758
H	4.146080	2.650852	-1.483787
H	2.437668	2.375294	-1.741357
H	2.967270	3.532245	-0.526613
H	-0.978967	2.687490	-1.773892
H	-0.707105	-0.325736	-1.064904
H	-3.611953	2.673459	-0.041500
H	-5.311114	0.923154	0.199460
H	-4.713913	-1.461628	-0.090401
H	-1.023629	-4.202166	-1.898868
H	-1.139350	-1.613059	1.524529
H	1.028348	-5.258195	-1.020053
H	0.907229	-2.656782	2.377777
H	2.006901	-4.487287	1.123793

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	1.343578
O1	C13	1.413483
O2	C12	1.209957
O3	C21	1.374445
O3	C18	1.370205
N4	C15	1.150192
C5	C8	1.511360
C5	C9	1.514441
C5	C6	1.494684
C5	C7	1.531379
C6	C11	1.512257
C6	C7	1.531209
C6	C10	1.514237
C7	C12	1.465562
C7	H27	1.084496
C8	H29	1.084975
C8	H28	1.092489
C8	H30	1.092109
C9	H31	1.090896
C9	H33	1.088214
C9	H32	1.092112
C10	H35	1.091858
C10	H36	1.091584
C10	H34	1.088048
C11	H37	1.091663
C11	H39	1.091385
C11	H38	1.084522
C13	H40	1.093746
C13	C14	1.516345
C13	C15	1.467806
C14	C16	1.386781
C14	C17	1.389428
C16	H41	1.082989
C16	C18	1.387218
C17	C19	1.386916
C17	H42	1.082534
C18	C20	1.386071
C19	H43	1.081701
C19	C20	1.386272
C20	H44	1.082225
C21	C23	1.391265
C21	C22	1.387632
C22	C24	1.388094
C22	H45	1.082930
C23	H46	1.082618
C23	C25	1.387176
C24	H47	1.082183
C24	C26	1.388064
C25	H48	1.082428
C25	C26	1.389175
C26	H49	1.081773

Solvation input


CPCM Dielectric	-0.03761764Eh
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	-1132.68020135	Eh
Nuclear Repulsion	2373.45641300	Eh
Electronic Energy	-3506.13661435	Eh
One Electron Energy	-6255.66513266	Eh
Two Electron Energy	2749.52851831	Eh
Potential Energy	-2260.33253222	Eh
Kinetic Energy	1127.65233087	Eh
Virial Ratio	2.00445871
Dispersion correction	-0.029659886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53038	-26.89524	1.63514
y	-4.37247	2.88405	-1.48842
z	-2.43646	0.69060	-1.74586
μ [Debye]			7.16096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68020135	Eh
Final Single Point Energy	-1132.70986123
CPCM Dielectric	-0.03761764	Eh
Nuclear Repulsion	2373.456413	Eh
Dispersion correction	-0.029659886	Eh

Report data

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