Methoxyfenozide_CONF17_gas

Title:	Methoxyfenozide_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344504
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_CONF17_gas
O	-3.638368	-0.904695	0.572785
O	-0.537186	0.458480	1.933804
O	4.035457	3.147229	0.148121
N	-2.146828	0.573590	-0.324617
N	-0.795750	0.802543	-0.294592
C	-3.039310	1.762941	-0.291264
C	-2.357896	2.887680	-1.073165
C	-3.301293	2.223237	1.142613
C	-4.352517	1.439341	-1.008804
C	-2.549911	-0.677882	0.104271
C	-1.554682	-1.778108	-0.108077
C	-0.056745	0.660861	0.846815
C	-1.267130	-2.629539	0.944173
C	-0.976489	-1.996157	-1.355903
C	1.414145	0.729894	0.566868
C	-0.381033	-3.690810	0.773046
C	-0.104275	-3.053918	-1.557849
C	2.074086	1.949129	0.498808
C	0.189414	-3.885166	-0.477579
C	2.079161	-0.478721	0.366920
C	3.448787	1.934994	0.211176
C	-0.068426	-4.604623	1.921730
C	0.528133	-3.294442	-2.897632
C	1.382664	3.261693	0.726331
C	3.430031	-0.465630	0.089122
C	4.120794	0.737056	0.007705
C	5.410670	3.220797	-0.123434
H	-3.033919	3.740861	-1.122386
H	-2.135231	2.589588	-2.099884
H	-1.436819	3.230988	-0.604917
H	-3.776435	1.440932	1.730261
H	-3.961918	3.092208	1.137489
H	-2.378310	2.509691	1.646047
H	-4.973433	0.740061	-0.458207
H	-4.162286	1.026271	-2.000807
H	-4.920624	2.361249	-1.139234
H	-0.310591	0.818567	-1.177632
H	-1.724415	-2.453426	1.909788
H	-1.223759	-1.343730	-2.186378
H	0.878713	-4.711145	-0.619799
H	1.536630	-1.413789	0.429108
H	0.747966	-5.285754	1.685325
H	0.213665	-4.041283	2.811532
H	-0.936468	-5.210747	2.186184
H	0.160053	-2.594196	-3.645992
H	1.612371	-3.182948	-2.849418
H	0.321955	-4.301733	-3.260991
H	0.351831	3.131123	1.048912
H	1.889225	3.843474	1.496234
H	1.374991	3.872664	-0.178144
H	3.960819	-1.395340	-0.067381
H	5.179322	0.720106	-0.212300
H	6.011220	2.713801	0.638339
H	5.670904	4.276816	-0.122829
H	5.662110	2.801237	-1.102859

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	1.206519
O2	C12	1.205540
O3	C21	1.348210
O3	C27	1.403697
N4	N5	1.370669
N4	C10	1.382969
N4	C6	1.487344
N5	H37	1.007668
N5	C12	1.367118
C6	C9	1.531043
C6	C8	1.528565
C6	C7	1.529945
C7	H29	1.092058
C7	H28	1.089655
C7	H30	1.088806
C8	H32	1.091587
C8	H31	1.087700
C8	H33	1.089679
C9	H36	1.090721
C9	H35	1.091277
C9	H34	1.085213
C10	C11	1.498689
C11	C14	1.392452
C11	C13	1.383781
C12	C15	1.498884
C13	H38	1.082838
C13	C16	1.393107
C14	H39	1.084662
C14	C17	1.385784
C15	C18	1.388052
C15	C20	1.393907
C16	C22	1.500751
C16	C19	1.388253
C17	C23	1.500936
C17	C19	1.394349
C18	C21	1.404541
C18	C24	1.500885
C19	H40	1.085173
C20	H41	1.082848
C20	C25	1.379200
C21	C26	1.388542
C22	H43	1.090264
C22	H42	1.089184
C22	H44	1.091247
C23	H46	1.091021
C23	H45	1.088977
C23	H47	1.090493
C24	H49	1.089873
C24	H48	1.087991
C24	H50	1.091522
C25	H51	1.081938
C25	C26	1.389329
C26	H52	1.081282
C27	H54	1.087611
C27	H55	1.094772
C27	H53	1.094533

Total SCF energy

	Value	Units
Total Energy	-1190.48983221	Eh
Nuclear Repulsion	2608.83611182	Eh
Electronic Energy	-3799.32594403	Eh
One Electron Energy	-6804.55635869	Eh
Two Electron Energy	3005.23041467	Eh
Potential Energy	-2375.72473430	Eh
Kinetic Energy	1185.23490209	Eh
Virial Ratio	2.00443366
Dispersion correction	-0.032649010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11319	1.93645	2.04964
y	6.55691	-6.03614	0.52076
z	-7.09272	5.59451	-1.49822
μ [Debye]			6.58757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.48983221	Eh
Final Single Point Energy	-1190.52248121
Nuclear Repulsion	2608.83611182	Eh
Dispersion correction	-0.032649010	Eh

Report data

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