Methoxyfenozide_CONF11_water

Title:	Methoxyfenozide_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344487
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_water
O	-3.722572	-1.014758	-0.186830
O	-0.827691	1.332934	-1.611759
O	4.064270	2.091743	1.506259
N	-2.210708	0.490810	0.587293
N	-0.878438	0.801832	0.582835
C	-3.198899	1.523426	1.032945
C	-4.088620	0.944202	2.132320
C	-4.032521	2.022940	-0.147589
C	-2.437868	2.708910	1.618106
C	-2.561647	-0.695015	0.015513
C	-1.451571	-1.621156	-0.379305
C	-0.237935	1.118856	-0.565867
C	-1.409062	-2.048456	-1.698774
C	-0.508956	-2.085996	0.534705
C	1.251114	1.042578	-0.477162
C	-0.409177	-2.918595	-2.129282
C	0.496006	-2.953519	0.129271
C	2.002863	1.712850	0.485388
C	0.532979	-3.354773	-1.205850
C	1.844976	0.173036	-1.394768
C	3.382729	1.442715	0.539269
C	-0.360783	-3.367364	-3.558821
C	1.557270	-3.394937	1.091351
C	1.414183	2.711833	1.439760
C	3.202256	-0.064787	-1.325452
C	3.975977	0.561041	-0.356474
C	5.452926	1.851145	1.638624
H	-4.758480	1.723823	2.496916
H	-3.490414	0.601174	2.977395
H	-4.707706	0.118318	1.790424
H	-4.676756	1.254261	-0.567208
H	-3.394448	2.409092	-0.942720
H	-4.673497	2.839625	0.187469
H	-1.833585	3.227120	0.873513
H	-1.796816	2.424574	2.453469
H	-3.168864	3.423705	1.996194
H	-0.345341	0.549782	1.403881
H	-2.145908	-1.689274	-2.407965
H	-0.551235	-1.773692	1.572165
H	1.321138	-4.024391	-1.533183
H	1.242553	-0.330571	-2.139433
H	0.546439	-3.931905	-3.769420
H	-1.212247	-4.005467	-3.802107
H	-0.394275	-2.518630	-4.242795
H	1.197123	-3.388966	2.119684
H	1.919556	-4.396845	0.863372
H	2.417099	-2.722549	1.044890
H	1.296610	2.297237	2.443486
H	2.051412	3.590734	1.530645
H	0.438835	3.063623	1.112680
H	3.670822	-0.746285	-2.022847
H	5.036623	0.353924	-0.318113
H	6.006950	2.149591	0.745370
H	5.666362	0.801349	1.855656
H	5.790223	2.455447	2.477458

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	1.221034
O2	C12	1.219644
O3	C27	1.415547
O3	C21	1.349372
N4	C10	1.362451
N4	N5	1.368100
N4	C6	1.497138
N5	H37	1.010860
N5	C12	1.352873
C6	C7	1.528309
C6	C9	1.525436
C6	C8	1.529085
C7	H29	1.090720
C7	H28	1.090620
C7	H30	1.087311
C8	H32	1.090176
C8	H33	1.090912
C8	H31	1.087192
C9	H34	1.090008
C9	H36	1.090063
C9	H35	1.090700
C10	C11	1.498628
C11	C14	1.392844
C11	C13	1.387585
C12	C15	1.493638
C13	C16	1.393646
C13	H38	1.083931
C14	H39	1.084271
C14	C17	1.388136
C15	C18	1.393160
C15	C20	1.396702
C16	C22	1.499106
C16	C19	1.389473
C17	C19	1.394604
C17	C23	1.498909
C18	C24	1.501778
C18	C21	1.407091
C19	H40	1.084772
C20	C25	1.379701
C20	H41	1.082155
C21	C26	1.389837
C22	H44	1.090546
C22	H43	1.091492
C22	H42	1.089087
C23	H46	1.089516
C23	H45	1.089592
C23	H47	1.092506
C24	H48	1.092327
C24	H49	1.089398
C24	H50	1.087217
C25	C26	1.388965
C25	H51	1.081829
C26	H52	1.081360
C27	H55	1.087471
C27	H54	1.093037
C27	H53	1.092664

Solvation input


CPCM Dielectric	-0.05370018Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1190.50815616	Eh
Nuclear Repulsion	2636.34419480	Eh
Electronic Energy	-3826.85235097	Eh
One Electron Energy	-6860.46635038	Eh
Two Electron Energy	3033.61399941	Eh
Potential Energy	-2375.67499547	Eh
Kinetic Energy	1185.16683931	Eh
Virial Ratio	2.00450681
Dispersion correction	-0.033530603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09086	2.47069	3.56154
y	3.27232	-3.06617	0.20616
z	8.48254	-6.05806	2.42447
μ [Debye]			10.96372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.50815616	Eh
Final Single Point Energy	-1190.54168677
CPCM Dielectric	-0.05370018	Eh
Nuclear Repulsion	2636.3441948	Eh
Dispersion correction	-0.033530603	Eh

Report data

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