Fenpropathrin_CONF389_water

Title:	Fenpropathrin_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459579
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_CONF389_water
O	0.545092	2.466028	0.265103
O	1.577912	1.338684	-1.362292
O	-1.908616	-2.750598	-0.833560
N	-2.542332	3.458389	0.830761
C	4.261819	2.254229	-0.052391
C	3.828906	3.539499	-0.681467
C	2.831697	2.733158	0.157173
C	4.580724	1.045674	-0.903384
C	5.131987	2.279855	1.186195
C	4.260778	4.861191	-0.086899
C	3.653223	3.646272	-2.177434
C	1.648126	2.092813	-0.423078
C	-0.687883	1.889136	-0.135605
C	-0.866350	0.488855	0.402499
C	-1.716315	2.772793	0.417039
C	-1.312972	-0.513463	-0.443801
C	-0.611363	0.223065	1.743236
C	-1.506124	-1.794127	0.057542
C	-0.799012	-1.062127	2.225164
C	-1.244921	-2.078008	1.391361
C	-2.734859	-3.763389	-0.401581
C	-2.383011	-5.064700	-0.723394
C	-3.911092	-3.489354	0.284593
C	-3.225916	-6.106082	-0.358049
C	-4.738404	-4.540322	0.652165
C	-4.401272	-5.849863	0.333676
H	2.636042	3.163081	1.133342
H	4.072058	1.011089	-1.861006
H	5.653440	1.032820	-1.107036
H	4.342974	0.125145	-0.367414
H	6.177442	2.441667	0.915969
H	4.847672	3.050155	1.900332
H	5.070902	1.321089	1.704548
H	5.255294	5.133348	-0.446455
H	3.574051	5.653364	-0.390125
H	4.289684	4.856897	1.000672
H	2.947114	4.443433	-2.416500
H	4.607672	3.908684	-2.638147
H	3.298093	2.740935	-2.660772
H	-0.801873	1.897906	-1.224354
H	-1.514315	-0.304573	-1.487579
H	-0.271710	1.006446	2.408697
H	-0.595563	-1.281352	3.264641
H	-1.380033	-3.077427	1.784051
H	-1.461847	-5.260749	-1.257164
H	-4.185320	-2.469787	0.525636
H	-2.954045	-7.122640	-0.610070
H	-5.656633	-4.330541	1.184927
H	-5.053203	-6.664195	0.620082

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	1.352615
O1	C13	1.419013
O2	C12	1.206550
O3	C21	1.376601
O3	C18	1.367808
N4	C15	1.150440
C5	C7	1.522675
C5	C9	1.513917
C5	C8	1.512116
C5	C6	1.495015
C6	C7	1.532295
C6	C11	1.510027
C6	C10	1.512248
C7	H27	1.084445
C7	C12	1.465460
C8	H30	1.091404
C8	H29	1.091952
C8	H28	1.084886
C9	H33	1.091629
C9	H31	1.091871
C9	H32	1.088204
C10	H34	1.091976
C10	H36	1.087964
C10	H35	1.091365
C11	H38	1.091828
C11	H37	1.091425
C11	H39	1.085987
C13	C14	1.510693
C13	H40	1.094735
C13	C15	1.464219
C14	C17	1.390409
C14	C16	1.385762
C16	H41	1.083350
C16	C18	1.388795
C17	C19	1.385347
C17	H42	1.082538
C18	C20	1.388484
C19	H43	1.081649
C19	C20	1.387832
C20	H44	1.082266
C21	C23	1.389048
C21	C22	1.385919
C22	H45	1.082538
C22	C24	1.388684
C23	H46	1.082968
C23	C25	1.387115
C24	H47	1.082044
C24	C26	1.387658
C25	C26	1.389241
C25	H48	1.082122
C26	H49	1.081748

Solvation input


CPCM Dielectric	-0.03382214Eh
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	-1132.68410639	Eh
Nuclear Repulsion	2175.71403842	Eh
Electronic Energy	-3308.39814480	Eh
One Electron Energy	-5860.60679440	Eh
Two Electron Energy	2552.20864960	Eh
Potential Energy	-2260.33856445	Eh
Kinetic Energy	1127.65445806	Eh
Virial Ratio	2.00446027
Dispersion correction	-0.023267739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74956	-29.26859	1.48097
y	10.65063	-11.44978	-0.79914
z	-0.68452	1.32673	0.64221
μ [Debye]			4.57829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68410639	Eh
Final Single Point Energy	-1132.70737413
CPCM Dielectric	-0.03382214	Eh
Nuclear Repulsion	2175.71403842	Eh
Dispersion correction	-0.023267739	Eh

Report data

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