Fenpropathrin_CONF205_water

Title:	Fenpropathrin_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459533
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_CONF205_water
O	0.342927	2.553575	0.713914
O	0.684182	2.561835	-1.491212
O	-0.702901	-2.287414	0.287607
N	-2.184719	3.116728	2.749604
C	3.360717	1.128924	-0.571606
C	3.748179	2.547934	-0.839355
C	2.531293	2.271197	0.031675
C	2.778056	0.261316	-1.663474
C	4.142597	0.296328	0.419306
C	4.931372	3.148403	-0.110257
C	3.615179	3.147929	-2.220860
C	1.141961	2.483356	-0.377777
C	-1.050741	2.552203	0.463651
C	-1.554506	1.212805	-0.032717
C	-1.672370	2.871966	1.749608
C	-0.937885	0.039535	0.379704
C	-2.651592	1.171110	-0.880711
C	-1.409516	-1.178301	-0.087640
C	-3.123699	-0.056263	-1.322570
C	-2.505689	-1.236824	-0.939851
C	-1.345641	-3.482113	0.504784
C	-0.715080	-4.628726	0.044154
C	-2.537948	-3.559821	1.213798
C	-1.282576	-5.868521	0.302513
C	-3.100133	-4.805533	1.452920
C	-2.478129	-5.962654	1.001519
H	2.686510	2.415410	1.095209
H	3.584544	-0.281038	-2.161172
H	2.103378	-0.483430	-1.235428
H	2.229249	0.798153	-2.430482
H	3.530669	-0.534208	0.775981
H	5.027288	-0.130012	-0.058011
H	4.470966	0.855395	1.292715
H	4.869607	4.237969	-0.131067
H	4.996561	2.849828	0.934059
H	5.864917	2.862884	-0.598851
H	2.830590	2.718509	-2.835242
H	3.432111	4.222072	-2.151306
H	4.557261	3.015941	-2.757345
H	-1.335240	3.341680	-0.240400
H	-0.087548	0.053819	1.050664
H	-3.128990	2.088795	-1.200167
H	-3.974073	-0.096215	-1.989741
H	-2.872714	-2.184119	-1.312568
H	0.215364	-4.550053	-0.504081
H	-3.024710	-2.665278	1.582011
H	-0.787078	-6.762857	-0.052251
H	-4.028806	-4.868552	2.004714
H	-2.920419	-6.930275	1.197052

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	1.354686
O1	C13	1.415960
O2	C12	1.206424
O3	C21	1.373895
O3	C18	1.367570
N4	C15	1.149957
C5	C8	1.511428
C5	C7	1.535148
C5	C9	1.512104
C5	C6	1.495127
C6	C10	1.513966
C6	C11	1.512031
C6	C7	1.521870
C7	C12	1.463867
C7	H27	1.084433
C8	H28	1.091913
C8	H29	1.092273
C8	H30	1.085212
C9	H32	1.091914
C9	H31	1.091542
C9	H33	1.087762
C10	H36	1.091674
C10	H35	1.088114
C10	H34	1.091514
C11	H38	1.091849
C11	H39	1.092133
C11	H37	1.085102
C13	C14	1.514644
C13	C15	1.463679
C13	H40	1.095400
C14	C16	1.388119
C14	C17	1.387238
C16	H41	1.083266
C16	C18	1.387073
C17	C19	1.387288
C17	H42	1.082639
C18	C20	1.389706
C19	C20	1.386411
C19	H43	1.081596
C20	H44	1.082124
C21	C22	1.387267
C21	C23	1.389365
C22	C24	1.387765
C22	H45	1.082810
C23	H46	1.082924
C23	C25	1.387454
C24	C26	1.388098
C24	H47	1.082226
C25	C26	1.389094
C25	H48	1.082073
C26	H49	1.081732

Solvation input


CPCM Dielectric	-0.03368988Eh
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	-1132.68364306	Eh
Nuclear Repulsion	2241.15279798	Eh
Electronic Energy	-3373.83644104	Eh
One Electron Energy	-5991.43060159	Eh
Two Electron Energy	2617.59416054	Eh
Potential Energy	-2260.33186573	Eh
Kinetic Energy	1127.64822267	Eh
Virial Ratio	2.00446542
Dispersion correction	-0.024609792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.38385	-25.49945	0.88439
y	0.21806	-1.32347	-1.10541
z	-9.30600	8.25651	-1.04949
μ [Debye]			4.47927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68364306	Eh
Final Single Point Energy	-1132.70825285
CPCM Dielectric	-0.03368988	Eh
Nuclear Repulsion	2241.15279798	Eh
Dispersion correction	-0.024609792	Eh

Report data

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