cinmethylin_CONF114_gas

Title:	cinmethylin_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375282
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_CONF114_gas
O	2.001081	0.077547	-1.084429
O	-0.365658	-0.800892	0.458122
C	2.387220	1.086128	-0.164677
C	1.936843	-1.020925	-0.188545
C	0.940011	-0.521092	0.876108
C	1.276439	0.986833	0.901552
C	3.673455	0.500756	0.451762
C	3.338576	-1.001922	0.455333
C	2.495918	2.439243	-0.851399
C	1.571231	-2.300345	-0.895254
C	2.915256	3.519764	0.141535
C	3.430449	2.419154	-2.056443
C	-1.353959	-0.480110	1.400464
C	-2.702168	-0.796722	0.821698
C	-3.209736	-0.066788	-0.261623
C	-3.450976	-1.833462	1.361825
C	-4.460349	-0.409420	-0.762471
C	-2.438480	1.062855	-0.881265
C	-4.699204	-2.162515	0.854493
C	-5.203719	-1.445639	-0.215802
H	1.129463	-0.999846	1.849026
H	0.408672	1.575740	0.591847
H	1.587320	1.345286	1.883438
H	3.880137	0.899835	1.445145
H	4.545013	0.708729	-0.169900
H	4.039877	-1.567614	-0.159795
H	3.351455	-1.449280	1.450472
H	1.491023	2.685414	-1.215131
H	0.604979	-2.227764	-1.389194
H	2.326707	-2.547546	-1.641747
H	1.523631	-3.124406	-0.182618
H	2.231916	3.591824	0.988766
H	3.916250	3.332829	0.535611
H	2.936538	4.497305	-0.341476
H	4.466490	2.238905	-1.763419
H	3.405485	3.382838	-2.567375
H	3.146283	1.652940	-2.775383
H	-1.304793	0.583032	1.682229
H	-1.204260	-1.050769	2.329583
H	-3.047153	-2.397603	2.194220
H	-4.862149	0.149286	-1.599291
H	-3.021891	1.552236	-1.659886
H	-2.180220	1.825969	-0.142974
H	-1.504513	0.717194	-1.323510
H	-5.267078	-2.973648	1.290365
H	-6.174743	-1.687576	-0.627848

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	1.418550
O1	C4	1.418935
O2	C5	1.399204
O2	C13	1.402729
C3	C9	1.521290
C3	C7	1.541771
C3	C6	1.542899
C4	C10	1.506660
C4	C8	1.542659
C4	C5	1.541750
C5	C6	1.545208
C5	H21	1.100757
C6	H22	1.093503
C6	H23	1.090521
C7	H25	1.090564
C7	H24	1.090317
C7	C8	1.539545
C8	H27	1.091145
C8	H26	1.090969
C9	H28	1.096684
C9	C12	1.525085
C9	C11	1.526200
C10	H31	1.090501
C10	H30	1.090461
C10	H29	1.087606
C11	H34	1.090568
C11	H33	1.091893
C11	H32	1.090847
C12	H36	1.091037
C12	H35	1.091666
C12	H37	1.088443
C13	H38	1.100945
C13	H39	1.100601
C13	C14	1.500960
C14	C16	1.388265
C14	C15	1.401433
C15	C17	1.390064
C15	C18	1.501628
C16	C19	1.386988
C16	H40	1.083609
C17	H41	1.083450
C17	C20	1.387514
C18	H42	1.089088
C18	H44	1.089659
C18	H43	1.092756
C19	H45	1.081851
C19	C20	1.383466
C20	H46	1.082221

Total SCF energy

	Value	Units
Total Energy	-852.10367441	Eh
Nuclear Repulsion	1647.13594247	Eh
Electronic Energy	-2499.23961688	Eh
One Electron Energy	-4427.98488622	Eh
Two Electron Energy	1928.74526934	Eh
Potential Energy	-1700.19890347	Eh
Kinetic Energy	848.09522906	Eh
Virial Ratio	2.00472641
Dispersion correction	-0.023142772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42933	-15.10695	0.32238
y	10.13502	-9.88947	0.24555
z	-1.29185	1.99673	0.70489
μ [Debye]			2.06668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10367441	Eh
Final Single Point Energy	-852.12681718
Nuclear Repulsion	1647.13594247	Eh
Dispersion correction	-0.023142772	Eh

Report data

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