Fenpropathrin_CONF105_gas

Title:	Fenpropathrin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459315
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_CONF105_gas
O	0.720784	1.339164	0.599293
O	0.841088	2.962012	-0.933313
O	-2.446093	-2.740344	-0.642031
N	-1.214482	1.132352	3.283364
C	3.573554	1.663181	-1.735113
C	3.954356	2.537604	-0.581574
C	2.762707	1.593104	-0.446595
C	2.988223	2.260173	-2.994686
C	4.395295	0.432255	-2.055587
C	5.162593	2.196806	0.264203
C	3.743414	4.033133	-0.647185
C	1.374120	2.068120	-0.332257
C	-0.661327	1.616666	0.775592
C	-1.503889	0.765073	-0.141665
C	-0.954974	1.341686	2.184415
C	-1.577834	-0.605755	0.078168
C	-2.156630	1.344744	-1.217948
C	-2.335961	-1.393856	-0.774580
C	-2.902169	0.543046	-2.071514
C	-3.000108	-0.818439	-1.853594
C	-2.263605	-3.329391	0.580178
C	-2.984123	-2.923410	1.696158
C	-1.372130	-4.387024	0.660032
C	-2.797056	-3.583276	2.899877
C	-1.204378	-5.047938	1.868013
C	-1.909163	-4.645814	2.992030
H	2.952658	0.715829	0.161688
H	2.372814	3.138265	-2.835371
H	3.798529	2.535840	-3.672603
H	2.370320	1.522127	-3.508670
H	5.271808	0.699478	-2.649013
H	4.743726	-0.101205	-1.173661
H	3.802351	-0.270706	-2.642491
H	5.079484	2.667002	1.245272
H	5.291465	1.129453	0.430517
H	6.075049	2.571528	-0.203711
H	2.868327	4.339481	-1.210217
H	3.640446	4.442054	0.359487
H	4.616451	4.504693	-1.102234
H	-0.869417	2.674875	0.591755
H	-1.055462	-1.050165	0.916903
H	-2.076991	2.408814	-1.395182
H	-3.417976	0.985800	-2.912861
H	-3.587222	-1.445946	-2.511141
H	-3.682436	-2.098987	1.628540
H	-0.822625	-4.690627	-0.221220
H	-3.352723	-3.263016	3.770925
H	-0.510868	-5.876045	1.929722
H	-1.770372	-5.157437	3.934600

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	1.420676
O1	C12	1.351299
O2	C12	1.201846
O3	C18	1.357471
O3	C21	1.368968
N4	C15	1.148414
C5	C7	1.524028
C5	C9	1.514312
C5	C8	1.511799
C5	C6	1.496756
C6	C10	1.513710
C6	C11	1.511757
C6	C7	1.526541
C7	C12	1.472035
C7	H27	1.084297
C8	H29	1.091861
C8	H28	1.084046
C8	H30	1.091190
C9	H31	1.091713
C9	H32	1.088015
C9	H33	1.090960
C10	H34	1.091095
C10	H36	1.091758
C10	H35	1.087893
C11	H38	1.091424
C11	H39	1.091619
C11	H37	1.084726
C13	C14	1.508801
C13	H40	1.094031
C13	C15	1.465136
C14	C16	1.390311
C14	C17	1.385812
C16	C18	1.386737
C16	H41	1.083443
C17	C19	1.388209
C17	H42	1.081665
C18	C20	1.391570
C19	H43	1.081644
C19	C20	1.382289
C20	H44	1.082052
C21	C22	1.389021
C21	C23	1.385529
C22	C24	1.385408
C22	H45	1.082537
C23	H46	1.082005
C23	C25	1.387143
C24	C26	1.387744
C24	H47	1.081692
C25	C26	1.386304
C25	H48	1.081908
C26	H49	1.081415

Total SCF energy

	Value	Units
Total Energy	-1132.67618269	Eh
Nuclear Repulsion	2226.82799727	Eh
Electronic Energy	-3359.50417996	Eh
One Electron Energy	-5962.40874740	Eh
Two Electron Energy	2602.90456744	Eh
Potential Energy	-2260.40948432	Eh
Kinetic Energy	1127.73330163	Eh
Virial Ratio	2.00438302
Dispersion correction	-0.023654048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45787	-28.64183	0.81604
y	9.81955	-10.08955	-0.27000
z	-10.93581	9.96049	-0.97532
μ [Debye]			3.30440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67618269	Eh
Final Single Point Energy	-1132.69983674
Nuclear Repulsion	2226.82799727	Eh
Dispersion correction	-0.023654048	Eh

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