cinmethylin_CONF203_gas

Title:	cinmethylin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375267
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_CONF203_gas
O	2.031380	0.093157	-1.055945
O	-0.281409	-0.859553	0.468631
C	2.481428	1.000389	-0.062918
C	1.988729	-1.088817	-0.272524
C	1.046896	-0.686399	0.877330
C	1.450220	0.792276	1.073329
C	3.790581	0.335992	0.412069
C	3.413288	-1.153427	0.317457
C	2.582715	2.421329	-0.613498
C	1.575162	-2.286078	-1.088118
C	3.701037	2.584279	-1.642387
C	1.266902	2.901632	-1.226320
C	-1.228179	-0.643392	1.481312
C	-2.608210	-0.761480	0.902702
C	-3.077534	0.174905	-0.028156
C	-3.430826	-1.808184	1.296134
C	-4.364019	0.022105	-0.531496
C	-2.224719	1.322739	-0.483714
C	-4.714660	-1.946486	0.789309
C	-5.181353	-1.025101	-0.131317
H	1.241355	-1.290244	1.776404
H	0.581989	1.440675	0.950632
H	1.872335	0.999647	2.057584
H	4.080309	0.653036	1.414558
H	4.621351	0.563801	-0.253858
H	4.078747	-1.689654	-0.360529
H	3.445841	-1.674642	1.275652
H	2.813827	3.065496	0.243611
H	1.537727	-3.175916	-0.458990
H	0.593518	-2.150037	-1.536418
H	2.298587	-2.469718	-1.883045
H	3.694068	3.596589	-2.048384
H	4.691093	2.420373	-1.219268
H	3.570599	1.893554	-2.476084
H	0.989079	2.295700	-2.088699
H	1.365278	3.934349	-1.563526
H	0.435662	2.875831	-0.522488
H	-1.100097	0.349860	1.938213
H	-1.100168	-1.373312	2.294713
H	-3.058454	-2.532434	2.011148
H	-4.735581	0.741628	-1.251302
H	-1.344735	0.977948	-1.025773
H	-2.784410	1.993487	-1.133940
H	-1.866416	1.916219	0.361012
H	-5.339947	-2.769107	1.110019
H	-6.179121	-1.116550	-0.540345

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	C4	1.418672
O1	C3	1.418350
O2	C13	1.403076
O2	C5	1.400504
C3	C6	1.548470
C3	C9	1.527242
C3	C7	1.543022
C4	C8	1.543250
C4	C10	1.506541
C4	C5	1.539855
C5	H21	1.100353
C5	C6	1.545175
C6	H23	1.090844
C6	H22	1.090551
C7	H24	1.090616
C7	H25	1.088823
C7	C8	1.539373
C8	H27	1.091266
C8	H26	1.090890
C9	H28	1.096813
C9	C12	1.528923
C9	C11	1.528335
C10	H29	1.090420
C10	H31	1.090402
C10	H30	1.087706
C11	H33	1.089085
C11	H34	1.090489
C11	H32	1.090712
C12	H36	1.090821
C12	H37	1.089498
C12	H35	1.089971
C13	H38	1.100778
C13	C14	1.501073
C13	H39	1.100360
C14	C16	1.388191
C14	C15	1.401277
C15	C18	1.500783
C15	C17	1.389871
C16	H40	1.083718
C16	C19	1.387166
C17	H41	1.083463
C17	C20	1.387378
C18	H44	1.092777
C18	H43	1.089014
C18	H42	1.089532
C19	C20	1.383584
C19	H45	1.081917
C20	H46	1.082224

Total SCF energy

	Value	Units
Total Energy	-852.10114039	Eh
Nuclear Repulsion	1661.83570769	Eh
Electronic Energy	-2513.93684807	Eh
One Electron Energy	-4457.44455857	Eh
Two Electron Energy	1943.50771049	Eh
Potential Energy	-1700.19133140	Eh
Kinetic Energy	848.09019102	Eh
Virial Ratio	2.00472939
Dispersion correction	-0.023972242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53025	-13.13794	0.39230
y	8.95343	-8.81369	0.13974
z	-2.80059	3.52443	0.72384
μ [Debye]			2.12263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10114039	Eh
Final Single Point Energy	-852.12511263
Nuclear Repulsion	1661.83570769	Eh
Dispersion correction	-0.023972242	Eh

Report data

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