Fenpropathrin_CONF98_gas

Title:	Fenpropathrin_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459475
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_CONF98_gas
O	0.779025	1.294809	0.563110
O	0.814760	2.962041	-0.925845
O	-2.520717	-2.744519	-0.637892
N	-1.045729	0.978062	3.315245
C	3.591608	1.835368	-1.799857
C	3.944871	2.639450	-0.587392
C	2.788604	1.643572	-0.520577
C	2.983322	2.497963	-3.015219
C	4.459695	0.662814	-2.208038
C	5.168053	2.285181	0.230446
C	3.676527	4.126721	-0.544667
C	1.387625	2.067744	-0.363355
C	-0.597542	1.550761	0.804923
C	-1.477494	0.728683	-0.104443
C	-0.831397	1.224102	2.214136
C	-1.573895	-0.644371	0.091885
C	-2.152702	1.342647	-1.147902
C	-2.381047	-1.398879	-0.746680
C	-2.944171	0.574105	-1.990004
C	-3.067635	-0.788277	-1.791691
C	-2.332280	-3.378105	0.559566
C	-1.562504	-4.531039	0.554143
C	-2.932210	-2.933163	1.730892
C	-1.393326	-5.244896	1.730781
C	-2.743046	-3.648514	2.902565
C	-1.975586	-4.804505	2.909441
H	3.011480	0.734620	0.027317
H	2.378071	1.780398	-3.571496
H	2.350017	3.350492	-2.798163
H	3.783088	2.833155	-3.678620
H	3.894091	-0.016128	-2.848103
H	5.325229	1.007087	-2.777424
H	4.828312	0.077721	-1.367864
H	6.062815	2.733020	-0.206439
H	5.068111	2.673696	1.245139
H	5.341649	1.214403	0.312563
H	4.527113	4.663265	-0.969253
H	2.786107	4.438853	-1.080088
H	3.566253	4.458698	0.489271
H	-0.821096	2.613052	0.668765
H	-1.032848	-1.116322	0.903267
H	-2.055922	2.408013	-1.307468
H	-3.477325	1.043941	-2.805443
H	-3.692417	-1.389807	-2.438707
H	-1.108119	-4.865138	-0.369282
H	-3.539581	-2.037180	1.733406
H	-0.795131	-6.146405	1.724256
H	-3.203695	-3.297121	3.816048
H	-1.834892	-5.358349	3.827551

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	1.351355
O1	C13	1.420888
O2	C12	1.201805
O3	C18	1.357236
O3	C21	1.367789
N4	C15	1.148440
C5	C7	1.522550
C5	C9	1.514949
C5	C8	1.512002
C5	C6	1.497135
C6	C10	1.513453
C6	C11	1.511889
C6	C7	1.527479
C7	C12	1.472203
C7	H27	1.084461
C8	H30	1.091824
C8	H29	1.083972
C8	H28	1.091179
C9	H32	1.091730
C9	H33	1.088166
C9	H31	1.091125
C10	H34	1.091800
C10	H35	1.091116
C10	H36	1.087862
C11	H39	1.091511
C11	H37	1.091627
C11	H38	1.084873
C13	C14	1.508998
C13	H40	1.094065
C13	C15	1.465359
C14	C16	1.390365
C14	C17	1.386241
C16	H41	1.083425
C16	C18	1.387072
C17	C19	1.387882
C17	H42	1.081588
C18	C20	1.391505
C19	H43	1.081638
C19	C20	1.382265
C20	H44	1.082045
C21	C23	1.389206
C21	C22	1.386305
C22	H45	1.082036
C22	C24	1.386611
C23	C25	1.385759
C23	H46	1.082447
C24	H47	1.081942
C24	C26	1.386438
C25	C26	1.387572
C25	H48	1.081724
C26	H49	1.081418

Total SCF energy

	Value	Units
Total Energy	-1132.67616719	Eh
Nuclear Repulsion	2220.00951031	Eh
Electronic Energy	-3352.68567750	Eh
One Electron Energy	-5948.76456591	Eh
Two Electron Energy	2596.07888841	Eh
Potential Energy	-2260.40352298	Eh
Kinetic Energy	1127.72735579	Eh
Virial Ratio	2.00438830
Dispersion correction	-0.023574095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.24448	-28.46342	0.78106
y	11.13685	-11.31082	-0.17397
z	-11.11469	10.11441	-1.00029
μ [Debye]			3.25598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67616719	Eh
Final Single Point Energy	-1132.69974129
Nuclear Repulsion	2220.00951031	Eh
Dispersion correction	-0.023574095	Eh

Report data

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