Fenpropathrin_CONF458_gas

Title:	Fenpropathrin_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459399
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_CONF458_gas
O	0.312905	1.928095	-0.021135
O	1.821615	1.024259	-1.409016
O	-3.361557	-2.574413	0.474460
N	-1.940131	3.385915	-2.006111
C	3.856937	1.704698	0.899093
C	3.856314	2.927618	0.037491
C	2.526893	2.329885	0.487377
C	4.290393	0.368785	0.339684
C	4.204219	1.812709	2.368947
C	4.203145	4.275275	0.634571
C	4.293220	2.853498	-1.408162
C	1.579284	1.680793	-0.433717
C	-0.759073	1.397737	-0.782844
C	-1.721883	0.682583	0.132360
C	-1.416131	2.515856	-1.469116
C	-2.060574	-0.634963	-0.134173
C	-2.266988	1.342702	1.227324
C	-2.948159	-1.300459	0.705860
C	-3.150898	0.671063	2.053260
C	-3.491971	-0.649138	1.802463
C	-2.504064	-3.494740	-0.059846
C	-3.006498	-4.341610	-1.036873
C	-1.196263	-3.631180	0.390068
C	-2.193969	-5.333532	-1.564351
C	-0.392108	-4.620156	-0.154314
C	-0.883759	-5.474073	-1.131400
H	2.027421	2.883023	1.275025
H	4.046139	0.217302	-0.706072
H	5.371449	0.263987	0.450591
H	3.825527	-0.443130	0.901946
H	3.815375	2.710994	2.843910
H	3.799061	0.959135	2.914787
H	5.287140	1.807427	2.507270
H	5.286150	4.405863	0.680162
H	3.801880	5.075967	0.011369
H	3.810710	4.424167	1.638582
H	4.060379	1.918139	-1.904861
H	3.821351	3.650995	-1.984472
H	5.372849	3.004755	-1.466326
H	-0.384654	0.711264	-1.547878
H	-1.639161	-1.141885	-0.993981
H	-2.008171	2.373379	1.431023
H	-3.579762	1.177384	2.907401
H	-4.182127	-1.177191	2.446929
H	-4.028742	-4.223581	-1.371977
H	-0.808738	-2.977219	1.161125
H	-2.589058	-5.995154	-2.324089
H	0.626195	-4.726341	0.196173
H	-0.251043	-6.245137	-1.549310

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	1.354658
O1	C13	1.417962
O2	C12	1.200404
O3	C21	1.366667
O3	C18	1.359192
N4	C15	1.148887
C5	C9	1.514180
C5	C8	1.511782
C5	C7	1.526233
C5	C6	1.495958
C6	C7	1.525465
C6	C11	1.512049
C6	C10	1.514257
C7	H27	1.084354
C7	C12	1.472310
C8	H29	1.091772
C8	H28	1.084533
C8	H30	1.091533
C9	H33	1.091732
C9	H32	1.091184
C9	H31	1.087982
C10	H34	1.091802
C10	H36	1.088215
C10	H35	1.091101
C11	H39	1.091724
C11	H38	1.091236
C11	H37	1.084353
C13	C14	1.508657
C13	C15	1.467271
C13	H40	1.093943
C14	C17	1.389907
C14	C16	1.386246
C16	H41	1.083434
C16	C18	1.391527
C17	C19	1.383678
C17	H42	1.082023
C18	C20	1.386538
C19	H43	1.081592
C19	C20	1.386420
C20	H44	1.081893
C21	C23	1.389742
C21	C22	1.387159
C22	C24	1.386487
C22	H45	1.082224
C23	H46	1.082760
C23	C25	1.386034
C24	C26	1.387029
C24	H47	1.082146
C25	C26	1.387657
C25	H48	1.082154
C26	H49	1.081443

Total SCF energy

	Value	Units
Total Energy	-1132.67454701	Eh
Nuclear Repulsion	2199.53099927	Eh
Electronic Energy	-3332.20554628	Eh
One Electron Energy	-5907.47354854	Eh
Two Electron Energy	2575.26800226	Eh
Potential Energy	-2260.38882738	Eh
Kinetic Energy	1127.71428038	Eh
Virial Ratio	2.00439851
Dispersion correction	-0.022827390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.33315	-32.26042	1.07273
y	7.94883	-8.80533	-0.85650
z	7.08532	-5.80831	1.27702
μ [Debye]			4.76552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67454701	Eh
Final Single Point Energy	-1132.6973744
Nuclear Repulsion	2199.53099927	Eh
Dispersion correction	-0.022827390	Eh

Report data

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