Methoxyfenozide_CONF1_gas

Title:	Methoxyfenozide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344509
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_CONF1_gas
O	-3.611122	-1.066481	0.509611
O	-0.550480	0.688572	1.828679
O	4.597806	0.410325	0.614744
N	-2.352111	0.663922	-0.262395
N	-1.051092	1.077251	-0.344990
C	-3.403836	1.704776	-0.068986
C	-4.632047	1.341391	-0.907810
C	-2.866456	3.040343	-0.584178
C	-3.775383	1.861172	1.406733
C	-2.565764	-0.660629	0.060448
C	-1.438716	-1.607207	-0.218392
C	-0.201773	1.037422	0.727448
C	-1.087713	-2.511334	0.770687
C	-0.811579	-1.661742	-1.459085
C	1.180296	1.488933	0.372373
C	-0.086148	-3.451643	0.548433
C	0.178513	-2.599199	-1.712454
C	2.292232	0.701949	0.659468
C	0.533683	-3.479317	-0.693410
C	1.315036	2.742769	-0.229076
C	3.557489	1.216114	0.325777
C	0.320517	-4.398077	1.639405
C	0.872525	-2.652694	-3.042436
C	2.214661	-0.663040	1.276488
C	2.568474	3.228548	-0.534569
C	3.695637	2.467191	-0.261396
C	5.899570	0.851491	0.333492
H	-5.115154	0.431455	-0.565135
H	-4.361830	1.216704	-1.957743
H	-5.362158	2.149598	-0.847210
H	-2.538218	2.983640	-1.623942
H	-2.045112	3.424073	0.020298
H	-3.670220	3.775047	-0.539375
H	-2.898252	2.088474	2.011215
H	-4.237004	0.961348	1.804473
H	-4.485429	2.682332	1.519965
H	-0.662600	1.206312	-1.265105
H	-1.592591	-2.471558	1.727919
H	-1.116366	-0.986034	-2.250977
H	1.311353	-4.212691	-0.879197
H	0.438575	3.347428	-0.424306
H	-0.541930	-4.914566	2.061409
H	1.016498	-5.153989	1.277946
H	0.808900	-3.865694	2.457628
H	0.272676	-2.195435	-3.828608
H	1.825937	-2.121485	-3.008970
H	1.084929	-3.678348	-3.343139
H	1.194579	-1.008535	1.399290
H	2.740907	-1.395424	0.664193
H	2.685736	-0.669532	2.260531
H	2.680065	4.206109	-0.983866
H	4.670087	2.864360	-0.509868
H	6.156729	1.761574	0.884543
H	6.054282	1.034330	-0.734693
H	6.570915	0.055943	0.648553

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	1.207989
O2	C12	1.206649
O3	C27	1.402968
O3	C21	1.347241
N4	C10	1.379968
N4	N5	1.367594
N4	C6	1.492283
N5	C12	1.368595
N5	H37	1.007072
C6	C9	1.529789
C6	C8	1.529032
C6	C7	1.531070
C7	H30	1.090840
C7	H29	1.091294
C7	H28	1.085727
C8	H33	1.089878
C8	H31	1.091817
C8	H32	1.089608
C9	H34	1.089231
C9	H36	1.091463
C9	H35	1.086726
C10	C11	1.497998
C11	C14	1.391256
C11	C13	1.385253
C12	C15	1.496681
C13	H38	1.082948
C13	C16	1.391657
C14	C17	1.386832
C14	H39	1.084698
C15	C20	1.397140
C15	C18	1.392181
C16	C19	1.388211
C16	C22	1.500444
C17	C23	1.501122
C17	C19	1.392553
C18	C21	1.405913
C18	C24	1.499975
C19	H40	1.084954
C20	H41	1.082548
C20	C25	1.378555
C21	C26	1.388903
C22	H44	1.091530
C22	H43	1.089241
C22	H42	1.090258
C23	H47	1.089727
C23	H45	1.089482
C23	H46	1.091924
C24	H49	1.090058
C24	H48	1.083981
C24	H50	1.091006
C25	C26	1.387366
C25	H51	1.081640
C26	H52	1.081219
C27	H55	1.087596
C27	H53	1.094550
C27	H54	1.094708

Total SCF energy

	Value	Units
Total Energy	-1190.49075379	Eh
Nuclear Repulsion	2618.36468780	Eh
Electronic Energy	-3808.85544159	Eh
One Electron Energy	-6823.77254296	Eh
Two Electron Energy	3014.91710137	Eh
Potential Energy	-2375.72450921	Eh
Kinetic Energy	1185.23375542	Eh
Virial Ratio	2.00443541
Dispersion correction	-0.032477963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43575	1.56562	2.00137
y	1.26183	-0.49655	0.76528
z	-4.84750	3.42004	-1.42747
μ [Debye]			6.54423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.49075379	Eh
Final Single Point Energy	-1190.52323175
Nuclear Repulsion	2618.3646878	Eh
Dispersion correction	-0.032477963	Eh

Report data

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