Fenpropathrin_CONF711_gas

Title:	Fenpropathrin_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459464
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_CONF711_gas
O	0.424225	1.854507	0.405358
O	0.298580	3.097318	-1.439201
O	-2.264412	-2.380003	-0.949506
N	-1.375486	1.609437	3.160413
C	3.470061	1.817424	0.019186
C	2.987750	0.643707	-0.779065
C	2.343895	2.010963	-0.990284
C	3.228081	1.899388	1.510516
C	4.780191	2.488713	-0.339569
C	3.806842	0.130428	-1.945511
C	2.243980	-0.497007	-0.118859
C	0.941919	2.380826	-0.722195
C	-0.958794	2.086651	0.624448
C	-1.817492	1.185684	-0.230141
C	-1.179323	1.819689	2.048457
C	-1.627381	-0.189491	-0.154192
C	-2.759919	1.723433	-1.088105
C	-2.400272	-1.028600	-0.941813
C	-3.530386	0.872339	-1.869481
C	-3.358141	-0.496922	-1.801338
C	-1.560280	-2.987351	0.056877
C	-0.379721	-3.639079	-0.260270
C	-2.039016	-2.976735	1.359807
C	0.326466	-4.292245	0.740274
C	-1.319798	-3.623050	2.351959
C	-0.136499	-4.281639	2.046812
H	2.658478	2.502121	-1.904720
H	4.079810	1.463251	2.036001
H	3.153775	2.941963	1.824467
H	2.336117	1.392263	1.860714
H	4.954361	2.558747	-1.411258
H	4.801121	3.505465	0.055955
H	5.621544	1.948076	0.098501
H	4.592917	-0.542387	-1.596502
H	3.170689	-0.433561	-2.629741
H	4.280232	0.918883	-2.526918
H	1.709169	-0.232057	0.786498
H	1.521289	-0.934250	-0.810310
H	2.954973	-1.282137	0.145325
H	-1.213996	3.133496	0.432196
H	-0.880743	-0.596499	0.515954
H	-2.885259	2.795467	-1.159455
H	-4.269308	1.282903	-2.544175
H	-3.954476	-1.163533	-2.410114
H	-0.025499	-3.640410	-1.282848
H	-2.963276	-2.464586	1.595456
H	1.245523	-4.807317	0.494073
H	-1.688232	-3.611367	3.368916
H	0.419144	-4.787430	2.824693

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	1.347737
O1	C13	1.419378
O2	C12	1.200560
O3	C21	1.370212
O3	C18	1.358237
N4	C15	1.148535
C5	C8	1.513056
C5	C9	1.515181
C5	C7	1.524709
C5	C6	1.499146
C6	C11	1.513372
C6	C10	1.514914
C6	C7	1.525959
C7	H27	1.084616
C7	C12	1.474519
C8	H28	1.091692
C8	H29	1.091352
C8	H30	1.084165
C9	H31	1.088006
C9	H32	1.091175
C9	H33	1.091819
C10	H36	1.088023
C10	H34	1.091971
C10	H35	1.091304
C11	H37	1.084386
C11	H39	1.091665
C11	H38	1.091590
C13	C14	1.509777
C13	H40	1.094520
C13	C15	1.465504
C14	C16	1.390330
C14	C17	1.383273
C16	H41	1.082691
C16	C18	1.386294
C17	H42	1.081692
C17	C19	1.388715
C18	C20	1.392472
C19	C20	1.381734
C19	H43	1.081564
C20	H44	1.081940
C21	C22	1.385298
C21	C23	1.388138
C22	C24	1.387953
C22	H45	1.082193
C23	H46	1.082628
C23	C25	1.385411
C24	H47	1.081933
C24	C26	1.386178
C25	H48	1.081703
C25	C26	1.388183
C26	H49	1.081509

Total SCF energy

	Value	Units
Total Energy	-1132.67078716	Eh
Nuclear Repulsion	2322.65983922	Eh
Electronic Energy	-3455.33062638	Eh
One Electron Energy	-6153.83687948	Eh
Two Electron Energy	2698.50625310	Eh
Potential Energy	-2260.40366006	Eh
Kinetic Energy	1127.73287289	Eh
Virial Ratio	2.00437862
Dispersion correction	-0.027149847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83842	-26.93656	0.90186
y	-0.25945	-0.33258	-0.59203
z	-2.38856	1.76377	-0.62479
μ [Debye]			3.16881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67078716	Eh
Final Single Point Energy	-1132.69793701
Nuclear Repulsion	2322.65983922	Eh
Dispersion correction	-0.027149847	Eh

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