Fenpropathrin_CONF281_gas

Title:	Fenpropathrin_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459363
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_CONF281_gas
O	0.509463	2.262017	0.632123
O	0.854954	2.709169	-1.529248
O	-1.035201	-2.584163	0.828506
N	-2.085273	2.771446	2.636756
C	3.755864	1.646958	-0.957849
C	3.857427	3.110524	-0.662447
C	2.716091	2.304493	-0.052953
C	3.383031	1.164512	-2.341369
C	4.686613	0.664902	-0.278819
C	4.896308	3.616109	0.316395
C	3.591052	4.134792	-1.742100
C	1.305678	2.455428	-0.445231
C	-0.885703	2.234327	0.378249
C	-1.325972	0.887356	-0.144380
C	-1.537520	2.536706	1.654903
C	-1.024583	-0.256771	0.582917
C	-2.018876	0.794005	-1.340560
C	-1.414275	-1.497118	0.104531
C	-2.415300	-0.451951	-1.804155
C	-2.114801	-1.601125	-1.093514
C	-1.860528	-3.669684	0.916337
C	-3.214360	-3.540045	1.200227
C	-1.286368	-4.923329	0.770783
C	-3.990391	-4.680533	1.334161
C	-2.072861	-6.055934	0.916973
C	-3.426585	-5.940765	1.194261
H	2.833807	2.082982	1.001992
H	4.288312	1.058936	-2.942482
H	2.913499	0.181147	-2.283403
H	2.701114	1.814781	-2.877989
H	4.249014	-0.334518	-0.290083
H	5.640226	0.612315	-0.807817
H	4.897728	0.910596	0.759803
H	4.598744	4.588977	0.710510
H	5.048081	2.957319	1.168761
H	5.860265	3.743015	-0.180161
H	3.279612	5.079608	-1.293297
H	4.511788	4.325462	-2.296786
H	2.824615	3.849177	-2.454296
H	-1.168670	3.015549	-0.334582
H	-0.487738	-0.196814	1.521859
H	-2.237927	1.684718	-1.914234
H	-2.952366	-0.531989	-2.739703
H	-2.416556	-2.569422	-1.471124
H	-3.657434	-2.560174	1.325148
H	-0.229529	-5.004363	0.553318
H	-5.043919	-4.580049	1.559065
H	-1.622258	-7.033422	0.807183
H	-4.037664	-6.826050	1.305514

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	1.353535
O1	C13	1.418347
O2	C12	1.201095
O3	C21	1.366468
O3	C18	1.359965
N4	C15	1.148552
C5	C7	1.527193
C5	C8	1.511915
C5	C9	1.513872
C5	C6	1.496530
C6	C7	1.524407
C6	C10	1.514273
C6	C11	1.511863
C7	C12	1.471709
C7	H27	1.084358
C8	H30	1.084353
C8	H29	1.091250
C8	H28	1.091795
C9	H31	1.091082
C9	H33	1.087966
C9	H32	1.091779
C10	H36	1.091735
C10	H35	1.087919
C10	H34	1.091028
C11	H37	1.091374
C11	H38	1.091690
C11	H39	1.084539
C13	C14	1.510400
C13	C15	1.464972
C13	H40	1.094763
C14	C16	1.388821
C14	C17	1.385524
C16	H41	1.083240
C16	C18	1.385342
C17	H42	1.081876
C17	C19	1.387256
C18	C20	1.391713
C19	C20	1.384164
C19	H43	1.081710
C20	H44	1.082240
C21	C23	1.386532
C21	C22	1.389338
C22	C24	1.385956
C22	H45	1.082620
C23	C25	1.386628
C23	H46	1.082020
C24	C26	1.387672
C24	H47	1.081943
C25	C26	1.386622
C25	H48	1.081933
C26	H49	1.081445

Total SCF energy

	Value	Units
Total Energy	-1132.67548035	Eh
Nuclear Repulsion	2201.85128611	Eh
Electronic Energy	-3334.52676647	Eh
One Electron Energy	-5912.31071968	Eh
Two Electron Energy	2577.78395321	Eh
Potential Energy	-2260.40013178	Eh
Kinetic Energy	1127.72465143	Eh
Virial Ratio	2.00439010
Dispersion correction	-0.023422025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.86175	-27.05343	0.80832
y	6.02715	-6.89984	-0.87269
z	-10.87910	9.79459	-1.08451
μ [Debye]			4.09153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67548035	Eh
Final Single Point Energy	-1132.69890238
Nuclear Repulsion	2201.85128611	Eh
Dispersion correction	-0.023422025	Eh

Report data

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