Methoxyfenozide_CONF11_gas

Title:	Methoxyfenozide_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344508
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Methoxyfenozide_CONF11_gas
O	-3.671176	-0.702811	-0.595631
O	-0.744662	1.247242	-1.557587
O	4.079797	2.646287	1.195271
N	-2.138369	0.403341	0.680587
N	-0.803560	0.716720	0.647349
C	-3.074595	1.443565	1.186483
C	-4.289772	0.771699	1.830957
C	-3.505521	2.393673	0.070193
C	-2.359782	2.233817	2.283827
C	-2.544272	-0.606050	-0.174012
C	-1.506289	-1.629612	-0.524088
C	-0.164873	1.031363	-0.523426
C	-1.406201	-2.031459	-1.846752
C	-0.702872	-2.227278	0.441588
C	1.326327	0.970047	-0.389469
C	-0.489681	-3.008202	-2.223581
C	0.219425	-3.203260	0.093839
C	2.046781	1.902704	0.345505
C	0.314570	-3.577519	-1.243870
C	1.950729	-0.106042	-1.019845
C	3.434915	1.717035	0.461204
C	-0.391417	-3.440276	-3.657580
C	1.129385	-3.802317	1.126020
C	1.413129	3.103379	0.986058
C	3.314000	-0.264274	-0.893082
C	4.062669	0.640645	-0.150534
C	5.472147	2.548107	1.340744
H	-4.878464	1.527996	2.351724
H	-3.977357	0.031215	2.569442
H	-4.937104	0.285328	1.108662
H	-4.028141	1.863695	-0.722864
H	-2.650910	2.905158	-0.371599
H	-4.179734	3.152965	0.470730
H	-1.512097	2.805193	1.909681
H	-2.011530	1.585228	3.090689
H	-3.062788	2.943903	2.718990
H	-0.240244	0.387557	1.415434
H	-2.043102	-1.568392	-2.589950
H	-0.804577	-1.943496	1.483587
H	1.033575	-4.338847	-1.527699
H	1.363494	-0.813659	-1.590429
H	0.464058	-4.093594	-3.824656
H	-1.285725	-3.985138	-3.964310
H	-0.292104	-2.583854	-4.325039
H	0.669341	-3.809450	2.113873
H	1.399971	-4.828696	0.879852
H	2.056171	-3.229428	1.201873
H	1.438097	3.043596	2.075802
H	1.940652	4.015798	0.709222
H	0.375947	3.225754	0.682614
H	3.809589	-1.097745	-1.372752
H	5.130578	0.493618	-0.065773
H	5.993505	2.605502	0.380131
H	5.771513	1.624506	1.846296
H	5.780347	3.392419	1.953135

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	C10	1.207078
O2	C12	1.205093
O3	C27	1.403367
O3	C21	1.348420
N4	C6	1.488125
N4	N5	1.371505
N4	C10	1.383462
N5	H37	1.007784
N5	C12	1.370268
C6	C9	1.529582
C6	C7	1.530819
C6	C8	1.527909
C7	H28	1.090753
C7	H29	1.091458
C7	H30	1.085037
C8	H32	1.089567
C8	H33	1.091566
C8	H31	1.087634
C9	H34	1.088589
C9	H35	1.092233
C9	H36	1.089865
C10	C11	1.499213
C11	C14	1.391120
C11	C13	1.385979
C12	C15	1.498460
C13	C16	1.391415
C13	H38	1.082782
C14	H39	1.084729
C14	C17	1.387120
C15	C18	1.388917
C15	C20	1.394711
C16	C22	1.500899
C16	C19	1.389523
C17	C23	1.500765
C17	C19	1.392332
C18	C21	1.405267
C18	C24	1.501147
C19	H40	1.084964
C20	C25	1.378265
C20	H41	1.082189
C21	C26	1.388133
C22	H44	1.090332
C22	H43	1.091212
C22	H42	1.089301
C23	H46	1.089619
C23	H45	1.089745
C23	H47	1.092194
C24	H49	1.089691
C24	H48	1.091668
C24	H50	1.087566
C25	C26	1.389518
C25	H51	1.081834
C26	H52	1.081310
C27	H55	1.087600
C27	H54	1.094642
C27	H53	1.094480

Total SCF energy

	Value	Units
Total Energy	-1190.48884783	Eh
Nuclear Repulsion	2621.34756064	Eh
Electronic Energy	-3811.83640846	Eh
One Electron Energy	-6829.57255998	Eh
Two Electron Energy	3017.73615151	Eh
Potential Energy	-2375.72416570	Eh
Kinetic Energy	1185.23531787	Eh
Virial Ratio	2.00443248
Dispersion correction	-0.033001891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80694	1.40392	2.21085
y	2.81204	-2.91622	-0.10417
z	9.34189	-7.95537	1.38652
μ [Debye]			6.63849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.48884783	Eh
Final Single Point Energy	-1190.52184972
Nuclear Repulsion	2621.34756064	Eh
Dispersion correction	-0.033001891	Eh

Report data

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