Fenpropathrin_CONF60_water

Title:	Fenpropathrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419563
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_CONF60_water
O	0.315284	1.939790	-0.081836
O	0.314212	1.154686	-2.163476
O	-2.571301	-2.147184	0.586802
N	-1.527499	3.839777	1.865967
C	3.316809	1.518036	0.005203
C	2.802319	0.171592	0.400885
C	2.261792	0.837048	-0.867937
C	3.005663	2.747938	0.829181
C	4.685140	1.643144	-0.632370
C	3.668075	-1.049442	0.174325
C	1.938167	-0.012813	1.626926
C	0.893875	1.308290	-1.112500
C	-1.003352	2.422150	-0.267273
C	-2.037322	1.326166	-0.403968
C	-1.279360	3.213644	0.933724
C	-1.830787	0.102666	0.211351
C	-3.188277	1.561385	-1.144041
C	-2.760477	-0.910316	0.028064
C	-4.133748	0.554649	-1.271047
C	-3.919636	-0.692113	-0.700730
C	-1.330194	-2.730658	0.485721
C	-0.534663	-2.587306	-0.646247
C	-0.914695	-3.516982	1.550174
C	0.686448	-3.242561	-0.699921
C	0.307604	-4.171462	1.478008
C	1.114498	-4.035271	0.357317
H	2.659386	0.407724	-1.781082
H	2.895639	3.624459	0.188204
H	2.118525	2.676348	1.450131
H	3.847545	2.942606	1.496895
H	4.767032	2.597090	-1.157046
H	5.465688	1.622937	0.131129
H	4.902992	0.858734	-1.354475
H	3.061580	-1.955294	0.212111
H	4.184076	-1.045141	-0.783625
H	4.422414	-1.128404	0.960097
H	2.578397	-0.224978	2.485909
H	1.320693	0.839803	1.890566
H	1.277479	-0.873647	1.497311
H	-1.060771	3.097266	-1.128192
H	-0.945553	-0.078007	0.809350
H	-3.340728	2.519371	-1.624940
H	-5.034338	0.731112	-1.843821
H	-4.640020	-1.489665	-0.828825
H	-0.853023	-1.975728	-1.480997
H	-1.544162	-3.618647	2.425054
H	1.305677	-3.130698	-1.580212
H	0.630113	-4.785197	2.308838
H	2.069088	-4.541503	0.306728

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	1.416283
O1	C12	1.340085
O2	C12	1.210022
O3	C21	1.375138
O3	C18	1.370335
N4	C15	1.150084
C5	C7	1.529437
C5	C9	1.514754
C5	C8	1.512749
C5	C6	1.494716
C6	C7	1.531310
C6	C11	1.511271
C6	C10	1.513865
C7	C12	1.467337
C7	H27	1.084543
C8	H28	1.091442
C8	H30	1.092018
C8	H29	1.085227
C9	H32	1.092060
C9	H31	1.091789
C9	H33	1.088207
C10	H34	1.090794
C10	H35	1.088092
C10	H36	1.092108
C11	H37	1.092136
C11	H39	1.092860
C11	H38	1.085235
C13	H40	1.095564
C13	C15	1.464594
C13	C14	1.512931
C14	C16	1.385001
C14	C17	1.388428
C16	C18	1.387101
C16	H41	1.083460
C17	H42	1.082701
C17	C19	1.386926
C18	C20	1.386507
C19	H43	1.081791
C19	C20	1.387631
C20	H44	1.082336
C21	C22	1.390960
C21	C23	1.387085
C22	C24	1.386850
C22	H45	1.082676
C23	C25	1.388368
C23	H46	1.082580
C24	C26	1.389017
C24	H47	1.082068
C25	H48	1.082110
C25	C26	1.387651
C26	H49	1.081699

Solvation input


CPCM Dielectric	-0.03493161Eh
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	-1132.68038913	Eh
Nuclear Repulsion	2370.16301638	Eh
Electronic Energy	-3502.84340550	Eh
One Electron Energy	-6248.92097490	Eh
Two Electron Energy	2746.07756940	Eh
Potential Energy	-2260.34024519	Eh
Kinetic Energy	1127.65985606	Eh
Virial Ratio	2.00445217
Dispersion correction	-0.029812498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26105	-26.79536	1.46570
y	-2.67724	1.90184	-0.77540
z	2.03771	-2.64338	-0.60567
μ [Debye]			4.48708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68038913	Eh
Final Single Point Energy	-1132.71020163
CPCM Dielectric	-0.03493161	Eh
Nuclear Repulsion	2370.16301638	Eh
Dispersion correction	-0.029812498	Eh

Report data

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