Fenpropathrin_CONF45_gas

Title:	Fenpropathrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459397
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_CONF45_gas
O	0.147773	2.396471	-0.458658
O	1.058476	0.386459	-0.806335
O	-2.777685	-2.436757	0.703271
N	-2.553934	3.984093	-1.493839
C	3.314444	1.496203	1.110363
C	3.795775	1.816473	-0.270661
C	2.370434	2.181116	0.124963
C	3.077708	0.063222	1.530619
C	3.757242	2.339209	2.287574
C	4.729801	2.987099	-0.496246
C	4.071436	0.711807	-1.266699
C	1.175198	1.520784	-0.425701
C	-1.102741	1.891062	-0.908635
C	-1.776828	1.040415	0.141608
C	-1.905166	3.073356	-1.232095
C	-1.972502	-0.309062	-0.105063
C	-2.155460	1.599353	1.355747
C	-2.532776	-1.112648	0.880119
C	-2.728937	0.791899	2.323699
C	-2.911654	-0.562584	2.096834
C	-1.963431	-3.214575	-0.070468
C	-0.581760	-3.067149	-0.094935
C	-2.577773	-4.221427	-0.801754
C	0.176728	-3.932837	-0.868134
C	-1.804671	-5.086387	-1.559671
C	-0.425598	-4.945159	-1.600231
H	2.210425	3.235850	0.319472
H	2.728992	-0.586934	0.735060
H	4.004056	-0.358327	1.925604
H	2.334868	0.024642	2.329508
H	3.849153	3.397796	2.054434
H	3.039235	2.250736	3.104407
H	4.724278	1.997521	2.661863
H	5.762985	2.697582	-0.294240
H	4.677193	3.312925	-1.536275
H	4.502480	3.853024	0.122325
H	3.961454	1.087336	-2.285320
H	5.103556	0.374493	-1.154027
H	3.424797	-0.153279	-1.172466
H	-0.975460	1.310503	-1.828213
H	-1.668331	-0.733325	-1.053131
H	-2.010968	2.655519	1.544031
H	-3.032138	1.217802	3.270563
H	-3.350616	-1.198547	2.854146
H	-0.095068	-2.282489	0.469716
H	-3.654554	-4.322910	-0.768369
H	1.251525	-3.811717	-0.891616
H	-2.287510	-5.871321	-2.126649
H	0.174691	-5.617615	-2.197786

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	1.421866
O1	C12	1.350376
O2	C12	1.202164
O3	C18	1.358131
O3	C21	1.366266
N4	C15	1.148413
C5	C8	1.511983
C5	C7	1.526851
C5	C9	1.514119
C5	C6	1.497157
C6	C7	1.523509
C6	C10	1.514483
C6	C11	1.512735
C7	C12	1.472365
C7	H27	1.084389
C8	H29	1.091713
C8	H30	1.091569
C8	H28	1.084998
C9	H31	1.087846
C9	H33	1.091788
C9	H32	1.091136
C10	H35	1.091142
C10	H34	1.091831
C10	H36	1.088178
C11	H37	1.091195
C11	H38	1.091672
C11	H39	1.084157
C13	H40	1.094931
C13	C15	1.465036
C13	C14	1.510299
C14	C16	1.385721
C14	C17	1.389211
C16	H41	1.082290
C16	C18	1.389331
C17	H42	1.082504
C17	C19	1.384843
C18	C20	1.387989
C19	C20	1.385452
C19	H43	1.081608
C20	H44	1.081970
C21	C22	1.389729
C21	C23	1.387785
C22	H45	1.082308
C22	C24	1.386563
C23	C25	1.385742
C23	H46	1.082068
C24	H47	1.081855
C24	C26	1.386924
C25	C26	1.386879
C25	H48	1.081998
C26	H49	1.081488

Total SCF energy

	Value	Units
Total Energy	-1132.67511074	Eh
Nuclear Repulsion	2267.51285194	Eh
Electronic Energy	-3400.18796268	Eh
One Electron Energy	-6043.53372736	Eh
Two Electron Energy	2643.34576467	Eh
Potential Energy	-2260.39413993	Eh
Kinetic Energy	1127.71902919	Eh
Virial Ratio	2.00439478
Dispersion correction	-0.024750355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.59217	-31.13649	1.45568
y	2.07388	-2.79871	-0.72483
z	5.56299	-4.90689	0.65610
μ [Debye]			4.45710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67511074	Eh
Final Single Point Energy	-1132.69986109
Nuclear Repulsion	2267.51285194	Eh
Dispersion correction	-0.024750355	Eh

Report data

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