Methoxyfenozide_CONF16_gas

Title:	Methoxyfenozide_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344505
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_CONF16_gas
O	-3.656806	-0.916014	0.373164
O	-0.661878	0.456013	1.930618
O	4.072894	2.986351	0.073961
N	-2.153212	0.619857	-0.395885
N	-0.810285	0.880367	-0.292874
C	-3.078483	1.785340	-0.372167
C	-4.344934	1.454694	-1.166813
C	-2.387772	2.951463	-1.080852
C	-3.425108	2.191051	1.059754
C	-2.548069	-0.652395	-0.023534
C	-1.517182	-1.727800	-0.191084
C	-0.125367	0.690072	0.876912
C	-0.824933	-1.895417	-1.386232
C	-1.310390	-2.611399	0.855589
C	1.359180	0.712521	0.674559
C	0.085033	-2.930538	-1.540085
C	-0.395033	-3.652576	0.731654
C	2.059676	1.894778	0.477316
C	0.291424	-3.794717	-0.467381
C	1.998192	-0.526816	0.679756
C	3.445977	1.808208	0.264708
C	0.863070	-3.092277	-2.813027
C	-0.170942	-4.602386	1.871731
C	1.404643	3.245240	0.507707
C	3.359133	-0.584523	0.468914
C	4.089656	0.578419	0.258591
C	5.465591	2.993411	-0.100828
H	-4.929751	2.366640	-1.293519
H	-4.973766	0.721341	-0.672699
H	-4.094751	1.082446	-2.161650
H	-2.099596	2.691825	-2.101733
H	-1.504731	3.304724	-0.551125
H	-3.084347	3.787379	-1.142445
H	-2.535871	2.475815	1.621069
H	-3.916067	1.381282	1.594591
H	-4.101373	3.047656	1.047561
H	-0.282265	0.903541	-1.150940
H	-1.009540	-1.222422	-2.216833
H	-1.858551	-2.476705	1.779568
H	1.005514	-4.604690	-0.573479
H	1.425526	-1.430871	0.840475
H	1.847802	-2.627719	-2.729260
H	1.019222	-4.142350	-3.059034
H	0.354751	-2.627285	-3.657108
H	0.680100	-5.257215	1.688902
H	0.013728	-4.067539	2.803705
H	-1.044869	-5.235948	2.031639
H	0.364998	3.186270	0.822145
H	1.915013	3.911005	1.203248
H	1.431352	3.729748	-0.470004
H	3.867620	-1.539383	0.467951
H	5.156395	0.506291	0.097085
H	5.758165	4.034602	-0.216052
H	5.773744	2.445011	-0.996631
H	5.992925	2.576574	0.762878

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	1.206715
O2	C12	1.205373
O3	C21	1.348121
O3	C27	1.403640
N4	N5	1.371834
N4	C10	1.383178
N4	C6	1.488301
N5	C12	1.368840
N5	H37	1.007779
C6	C8	1.529431
C6	C9	1.528119
C6	C7	1.531237
C7	H28	1.090739
C7	H30	1.091266
C7	H29	1.085074
C8	H32	1.088653
C8	H33	1.089847
C8	H31	1.092088
C9	H36	1.091446
C9	H35	1.087574
C9	H34	1.089453
C10	C11	1.499099
C11	C13	1.391288
C11	C14	1.385292
C12	C15	1.498443
C13	H38	1.084850
C13	C16	1.386789
C14	H39	1.082756
C14	C17	1.391865
C15	C18	1.388283
C15	C20	1.394389
C16	C19	1.392873
C16	C22	1.500627
C17	C23	1.500710
C17	C19	1.388925
C18	C21	1.405179
C18	C24	1.501246
C19	H40	1.085006
C20	C25	1.378385
C20	H41	1.082170
C21	C26	1.388071
C22	H44	1.089531
C22	H42	1.092029
C22	H43	1.089751
C23	H47	1.091201
C23	H46	1.090293
C23	H45	1.089266
C24	H49	1.089724
C24	H48	1.087755
C24	H50	1.091504
C25	H51	1.081812
C25	C26	1.389364
C26	H52	1.081304
C27	H53	1.087637
C27	H54	1.094607
C27	H55	1.094451

Total SCF energy

	Value	Units
Total Energy	-1190.48927161	Eh
Nuclear Repulsion	2617.33664947	Eh
Electronic Energy	-3807.82592108	Eh
One Electron Energy	-6821.55540657	Eh
Two Electron Energy	3013.72948549	Eh
Potential Energy	-2375.72888416	Eh
Kinetic Energy	1185.23961255	Eh
Virial Ratio	2.00442920
Dispersion correction	-0.032901888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55704	1.58906	2.14610
y	6.59806	-6.07900	0.51906
z	-7.03886	5.66956	-1.36930
μ [Debye]			6.60385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.48927161	Eh
Final Single Point Energy	-1190.5221735
Nuclear Repulsion	2617.33664947	Eh
Dispersion correction	-0.032901888	Eh

Report data

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