Fenpropathrin_CONF691_water

Title:	Fenpropathrin_CONF691_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412714
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_CONF691_water
O	0.358880	1.900199	0.544567
O	0.378596	3.260706	-1.219495
O	-2.510406	-2.352953	-0.889644
N	-1.610405	1.554338	3.164019
C	3.372426	1.637885	0.412763
C	3.006093	0.847077	-0.804318
C	2.411482	2.244297	-0.600939
C	2.942925	1.191393	1.792773
C	4.725963	2.316380	0.477993
C	3.983494	0.707450	-1.949778
C	2.126015	-0.375790	-0.696537
C	0.974164	2.519199	-0.471436
C	-1.047202	2.092956	0.669646
C	-1.825868	1.201530	-0.267022
C	-1.346702	1.785072	2.068664
C	-1.775602	-0.180265	-0.101551
C	-2.555323	1.767837	-1.300585
C	-2.463037	-0.993003	-0.990940
C	-3.242303	0.940263	-2.179139
C	-3.193731	-0.434201	-2.035865
C	-1.588486	-3.024628	-0.117763
C	-2.060667	-3.820595	0.913334
C	-0.232783	-2.955243	-0.406335
C	-1.158498	-4.560934	1.666094
C	0.659561	-3.685854	0.364118
C	0.201823	-4.490607	1.400023
H	2.861444	2.994697	-1.242355
H	2.777233	2.053377	2.441226
H	2.049871	0.575839	1.824877
H	3.750826	0.606093	2.236848
H	5.023812	2.781792	-0.459627
H	4.714425	3.100429	1.237478
H	5.500909	1.600160	0.758312
H	4.554347	1.612989	-2.144325
H	4.692032	-0.098764	-1.748641
H	3.452266	0.454785	-2.869282
H	2.750784	-1.263974	-0.580245
H	1.425865	-0.365061	0.133381
H	1.547928	-0.503807	-1.613819
H	-1.318698	3.140188	0.506077
H	-1.215175	-0.609519	0.720800
H	-2.591952	2.842517	-1.419360
H	-3.814330	1.370842	-2.989847
H	-3.725954	-1.078715	-2.723799
H	-3.122144	-3.866912	1.120549
H	0.123366	-2.342093	-1.224460
H	-1.524079	-5.188213	2.468351
H	1.718085	-3.629246	0.146234
H	0.902288	-5.062918	1.993412

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	1.424734
O1	C12	1.339402
O2	C12	1.210011
O3	C21	1.377274
O3	C18	1.364540
N4	C15	1.150035
C5	C6	1.496951
C5	C8	1.512698
C5	C9	1.515478
C5	C7	1.522741
C6	C7	1.532041
C6	C11	1.510483
C6	C10	1.512246
C7	H27	1.084887
C7	C12	1.469090
C8	H28	1.091312
C8	H30	1.092009
C8	H29	1.085119
C9	H32	1.091643
C9	H33	1.091829
C9	H31	1.088326
C10	H36	1.091572
C10	H35	1.092000
C10	H34	1.087990
C11	H38	1.085859
C11	H39	1.091778
C11	H37	1.092122
C13	H40	1.094148
C13	C15	1.463470
C13	C14	1.509407
C14	C16	1.392575
C14	C17	1.386023
C16	H41	1.083789
C16	C18	1.387128
C17	H42	1.081844
C17	C19	1.388768
C18	C20	1.392136
C19	C20	1.382765
C19	H43	1.081601
C20	H44	1.082549
C21	C23	1.387811
C21	C22	1.385525
C22	H45	1.082505
C22	C24	1.388761
C23	H46	1.082647
C23	C25	1.386964
C24	H47	1.082010
C24	C26	1.387881
C25	H48	1.082197
C25	C26	1.389335
C26	H49	1.081805

Solvation input


CPCM Dielectric	-0.03446441Eh
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	-1132.68126942	Eh
Nuclear Repulsion	2324.06151574	Eh
Electronic Energy	-3456.74278516	Eh
One Electron Energy	-6156.69132821	Eh
Two Electron Energy	2699.94854304	Eh
Potential Energy	-2260.33890680	Eh
Kinetic Energy	1127.65763738	Eh
Virial Ratio	2.00445493
Dispersion correction	-0.027663160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.43453	-26.95313	1.48140
y	-0.92716	0.22700	-0.70016
z	-2.59845	1.68554	-0.91291
μ [Debye]			4.76761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68126942	Eh
Final Single Point Energy	-1132.70893258
CPCM Dielectric	-0.03446441	Eh
Nuclear Repulsion	2324.06151574	Eh
Dispersion correction	-0.027663160	Eh

Report data

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