Fenpropathrin_CONF67_gas

Title:	Fenpropathrin_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459454
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_CONF67_gas
O	0.113114	1.682304	-1.439294
O	0.274883	2.217697	0.718291
O	-2.603089	-2.520057	-0.278837
N	-1.638505	4.563262	-0.885072
C	3.371412	1.896384	0.276067
C	2.921002	0.510327	0.616207
C	2.172036	1.300060	-0.453153
C	3.193192	3.028232	1.263205
C	4.610551	2.110080	-0.567143
C	3.693223	-0.691913	0.116863
C	2.274644	0.220509	1.951526
C	0.794864	1.784256	-0.271092
C	-1.257805	2.028940	-1.404690
C	-2.086452	1.088356	-0.554032
C	-1.451009	3.445141	-1.069023
C	-1.936754	-0.274407	-0.777889
C	-3.002510	1.540782	0.383921
C	-2.700438	-1.177634	-0.053661
C	-3.773868	0.627627	1.085973
C	-3.624688	-0.733719	0.879515
C	-1.384019	-3.126353	-0.196403
C	-1.174591	-4.231479	-1.010562
C	-0.399752	-2.709934	0.691884
C	0.022983	-4.923861	-0.931333
C	0.793555	-3.413618	0.758377
C	1.014692	-4.518269	-0.050116
H	2.373846	0.981333	-1.469899
H	2.310750	2.949183	1.888164
H	4.065836	3.076076	1.917464
H	3.128613	3.980822	0.735065
H	4.728895	1.380789	-1.366196
H	4.579451	3.095551	-1.034341
H	5.507609	2.069250	0.053675
H	4.504222	-0.939553	0.804743
H	3.033961	-1.559418	0.052793
H	4.130362	-0.550491	-0.869361
H	1.631698	-0.657822	1.871429
H	3.047797	-0.006513	2.688238
H	1.665588	1.027353	2.343893
H	-1.577049	1.922772	-2.445758
H	-1.227879	-0.639973	-1.511643
H	-3.114135	2.599116	0.576623
H	-4.487655	0.982105	1.817100
H	-4.217092	-1.451279	1.431398
H	-1.952839	-4.543458	-1.694618
H	-0.562119	-1.853554	1.334142
H	0.180841	-5.784978	-1.567143
H	1.553470	-3.097311	1.461363
H	1.947849	-5.061460	0.010282

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	1.414487
O1	C12	1.356419
O2	C12	1.198804
O3	C21	1.364009
O3	C18	1.364654
N4	C15	1.148559
C5	C8	1.512377
C5	C7	1.525079
C5	C9	1.513980
C5	C6	1.496569
C6	C11	1.511572
C6	C10	1.513622
C6	C7	1.525831
C7	C12	1.471120
C7	H27	1.084475
C8	H29	1.091719
C8	H30	1.091114
C8	H28	1.084217
C9	H33	1.091694
C9	H32	1.091052
C9	H31	1.088281
C10	H35	1.091465
C10	H36	1.087993
C10	H34	1.091890
C11	H39	1.084388
C11	H38	1.091810
C11	H37	1.091449
C13	C14	1.514917
C13	C15	1.468205
C13	H40	1.094080
C14	C16	1.389116
C14	C17	1.386942
C16	H41	1.083761
C16	C18	1.386917
C17	H42	1.081511
C17	C19	1.386262
C18	C20	1.386404
C19	H43	1.081524
C19	C20	1.384970
C20	H44	1.081855
C21	C23	1.389691
C21	C22	1.388531
C22	C24	1.385588
C22	H45	1.082097
C23	C25	1.386930
C23	H46	1.082703
C24	H47	1.081987
C24	C26	1.387276
C25	H48	1.082456
C25	C26	1.386657
C26	H49	1.081428

Total SCF energy

	Value	Units
Total Energy	-1132.67173788	Eh
Nuclear Repulsion	2323.03616410	Eh
Electronic Energy	-3455.70790199	Eh
One Electron Energy	-6154.58497541	Eh
Two Electron Energy	2698.87707342	Eh
Potential Energy	-2260.40246089	Eh
Kinetic Energy	1127.73072301	Eh
Virial Ratio	2.00438138
Dispersion correction	-0.026859690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.40326	-28.45230	0.95097
y	-2.47562	0.96685	-1.50876
z	7.38345	-7.62609	-0.24264
μ [Debye]			4.57494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67173788	Eh
Final Single Point Energy	-1132.69859757
Nuclear Repulsion	2323.0361641	Eh
Dispersion correction	-0.026859690	Eh

Report data

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