Fenpropathrin_CONF350_gas

Title:	Fenpropathrin_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459377
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_CONF350_gas
O	0.011994	2.472655	-0.211499
O	0.998530	0.565540	-0.830603
O	-2.636057	-2.508971	0.612692
N	-2.668623	4.118216	-1.204928
C	3.278231	1.451896	1.138529
C	3.663164	2.100693	-0.153839
C	2.235873	2.251763	0.363500
C	3.180942	-0.053462	1.244071
C	3.721333	2.057943	2.453419
C	4.496480	3.364569	-0.149120
C	3.960975	1.262535	-1.376452
C	1.069077	1.636794	-0.289643
C	-1.220295	1.994112	-0.737088
C	-1.901757	1.057762	0.231040
C	-2.025356	3.191027	-0.991716
C	-1.965736	-0.293730	-0.070764
C	-2.404002	1.538082	1.433869
C	-2.521148	-1.175976	0.847804
C	-2.972800	0.651575	2.332977
C	-3.026876	-0.703782	2.051182
C	-1.718132	-3.163298	-0.161249
C	-2.204484	-4.100474	-1.060471
C	-0.350785	-2.955475	-0.027113
C	-1.316176	-4.838881	-1.826916
C	0.524658	-3.692660	-0.808566
C	0.050466	-4.635860	-1.708824
H	2.011613	3.225352	0.785023
H	2.481207	-0.330747	2.034221
H	2.855601	-0.547918	0.335470
H	4.156495	-0.460095	1.516222
H	4.743137	1.755917	2.690754
H	3.687782	3.145312	2.464614
H	3.078351	1.709234	3.262939
H	4.354600	3.910593	-1.082982
H	4.249134	4.046862	0.661258
H	5.558036	3.123469	-0.067077
H	3.808997	1.852385	-2.282006
H	5.008920	0.957000	-1.360451
H	3.353000	0.369414	-1.469422
H	-1.061219	1.487844	-1.694515
H	-1.563674	-0.656121	-1.007757
H	-2.360312	2.594586	1.665707
H	-3.373121	1.016517	3.269147
H	-3.462116	-1.400460	2.755239
H	-3.272510	-4.249124	-1.149730
H	0.032685	-2.221934	0.670108
H	-1.698675	-5.571015	-2.525652
H	1.588750	-3.525754	-0.707103
H	0.741199	-5.208210	-2.312924

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	1.422597
O1	C12	1.349887
O2	C12	1.202165
O3	C18	1.358439
O3	C21	1.367375
N4	C15	1.148447
C5	C8	1.512186
C5	C7	1.525440
C5	C9	1.514123
C5	C6	1.496438
C6	C7	1.525654
C6	C10	1.513876
C6	C11	1.511947
C7	H27	1.084366
C7	C12	1.471800
C8	H30	1.091385
C8	H28	1.091262
C8	H29	1.084384
C9	H33	1.091030
C9	H31	1.091619
C9	H32	1.087944
C10	H34	1.091041
C10	H36	1.091678
C10	H35	1.087849
C11	H39	1.084409
C11	H38	1.091694
C11	H37	1.091352
C13	H40	1.094659
C13	C15	1.464774
C13	C14	1.509441
C14	C16	1.386257
C14	C17	1.389156
C16	H41	1.082098
C16	C18	1.389463
C17	H42	1.082524
C17	C19	1.384854
C18	C20	1.388109
C19	H43	1.081598
C19	C20	1.385397
C20	H44	1.081892
C21	C23	1.389540
C21	C22	1.386880
C22	H45	1.082009
C22	C24	1.386281
C23	C25	1.385825
C23	H46	1.082242
C24	H47	1.081923
C24	C26	1.386677
C25	H48	1.081871
C25	C26	1.387425
C26	H49	1.081496

Total SCF energy

	Value	Units
Total Energy	-1132.67552152	Eh
Nuclear Repulsion	2274.10314824	Eh
Electronic Energy	-3406.77866976	Eh
One Electron Energy	-6056.72497514	Eh
Two Electron Energy	2649.94630538	Eh
Potential Energy	-2260.40605802	Eh
Kinetic Energy	1127.73053650	Eh
Virial Ratio	2.00438490
Dispersion correction	-0.024975361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56672	-31.10945	1.45727
y	2.60630	-3.36967	-0.76336
z	5.07366	-4.45828	0.61538
μ [Debye]			4.46449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67552152	Eh
Final Single Point Energy	-1132.70049688
Nuclear Repulsion	2274.10314824	Eh
Dispersion correction	-0.024975361	Eh

Report data

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