cinmethylin_CONF10_gas

Title:	cinmethylin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375289
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF10_gas
O	2.261689	0.015155	-0.960738
O	-0.028298	-1.780565	-0.517446
C	1.884571	0.960183	0.030053
C	2.261980	-1.152450	-0.157228
C	0.826743	-1.162768	0.408119
C	0.583393	0.351842	0.592457
C	2.984686	0.762049	1.089420
C	3.206095	-0.758964	1.000443
C	1.783430	2.359332	-0.559797
C	2.678570	-2.371807	-0.938584
C	0.853100	2.431042	-1.767213
C	1.360407	3.366293	0.506182
C	-1.260443	-2.216356	-0.008081
C	-2.227688	-1.108249	0.324121
C	-2.714325	-0.252548	-0.674588
C	-2.626088	-0.919764	1.640442
C	-3.582198	0.769225	-0.307350
C	-2.298801	-0.405886	-2.109447
C	-3.495964	0.101663	1.993632
C	-3.971770	0.953006	1.012445
H	0.786574	-1.704537	1.364515
H	-0.284055	0.672593	0.018361
H	0.396638	0.627787	1.630877
H	2.685115	1.096916	2.082702
H	3.886133	1.313657	0.814023
H	4.238756	-0.999364	0.744038
H	2.975754	-1.286257	1.927855
H	2.790422	2.628984	-0.900093
H	2.030502	-2.541521	-1.795379
H	3.703316	-2.263552	-1.294916
H	2.637593	-3.258056	-0.304323
H	0.884661	3.428901	-2.207207
H	1.136879	1.717213	-2.538567
H	-0.185569	2.235908	-1.492068
H	2.039535	3.375193	1.359716
H	0.356873	3.152823	0.879704
H	1.343537	4.376190	0.094608
H	-1.111009	-2.839554	0.886196
H	-1.684445	-2.868524	-0.776838
H	-2.244246	-1.584790	2.406792
H	-3.963165	1.436190	-1.071666
H	-1.240758	-0.181871	-2.248495
H	-2.451821	-1.424809	-2.469913
H	-2.872785	0.258156	-2.754205
H	-3.794257	0.230676	3.025708
H	-4.648624	1.757841	1.267904

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	C3	1.420198
O1	C4	1.417367
O2	C13	1.402693
O2	C5	1.403367
C3	C9	1.521766
C3	C7	1.540055
C3	C6	1.542544
C4	C5	1.542605
C4	C8	1.544793
C4	C10	1.506949
C5	H21	1.099918
C5	C6	1.545071
C6	H23	1.090568
C6	H22	1.088546
C7	C8	1.539617
C7	H24	1.090178
C7	H25	1.092118
C8	H26	1.090837
C8	H27	1.091416
C9	H28	1.096607
C9	C11	1.525945
C9	C12	1.526182
C10	H31	1.090598
C10	H30	1.090319
C10	H29	1.087609
C11	H33	1.088609
C11	H32	1.091015
C11	H34	1.092069
C12	H37	1.090674
C12	H35	1.090786
C12	H36	1.091865
C13	C14	1.507920
C13	H38	1.100199
C13	H39	1.093658
C14	C16	1.388146
C14	C15	1.402305
C15	C18	1.501663
C15	C17	1.389995
C16	C19	1.387350
C16	H40	1.084138
C17	H41	1.083585
C17	C20	1.388309
C18	H42	1.090400
C18	H43	1.091584
C18	H44	1.089092
C19	H45	1.082037
C19	C20	1.383439
C20	H46	1.082197

Total SCF energy

	Value	Units
Total Energy	-852.10237183	Eh
Nuclear Repulsion	1709.88560368	Eh
Electronic Energy	-2561.98797551	Eh
One Electron Energy	-4553.61686360	Eh
Two Electron Energy	1991.62888809	Eh
Potential Energy	-1700.20155028	Eh
Kinetic Energy	848.09917845	Eh
Virial Ratio	2.00472019
Dispersion correction	-0.025753979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15459	-7.32226	-0.16766
y	6.90564	-6.88582	0.01982
z	-1.28121	1.98221	0.70100
μ [Debye]			1.83276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10237183	Eh
Final Single Point Energy	-852.12812581
Nuclear Repulsion	1709.88560368	Eh
Dispersion correction	-0.025753979	Eh

Report data

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