cinmethylin_CONF27_gas

Title:	cinmethylin_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375263
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_CONF27_gas
O	2.459463	0.035602	-0.730950
O	-0.431615	-0.367006	-1.211479
C	2.293989	1.195309	0.068889
C	1.602958	-0.842554	-0.020163
C	0.262552	-0.081312	-0.024879
C	0.760715	1.378353	0.056705
C	2.685445	0.690566	1.471548
C	2.165198	-0.758004	1.414361
C	3.083626	2.365033	-0.499724
C	1.588445	-2.222994	-0.624148
C	2.910997	3.609650	0.365484
C	4.561970	2.045967	-0.699563
C	-1.713458	0.201417	-1.295613
C	-2.694075	-0.359693	-0.297565
C	-3.113106	-1.695451	-0.367884
C	-3.181329	0.457068	0.714859
C	-4.016766	-2.158749	0.581695
C	-2.617099	-2.618296	-1.443826
C	-4.080765	-0.017582	1.658062
C	-4.499366	-1.334616	1.588310
H	-0.346650	-0.358619	0.844833
H	0.457948	1.937390	-0.832842
H	0.384810	1.913995	0.929434
H	2.234214	1.280251	2.270142
H	3.765865	0.716871	1.618648
H	2.977164	-1.475770	1.540230
H	1.415938	-0.983691	2.174603
H	2.655411	2.577447	-1.486455
H	2.582907	-2.668371	-0.578717
H	0.907597	-2.869199	-0.068497
H	1.266722	-2.204298	-1.663392
H	3.427329	4.461314	-0.078924
H	1.863330	3.890615	0.481736
H	3.329126	3.462619	1.363405
H	5.074308	1.880433	0.250062
H	5.063514	2.880840	-1.191319
H	4.704488	1.161039	-1.317094
H	-2.054896	0.009648	-2.316101
H	-1.673884	1.293961	-1.181335
H	-2.847372	1.487523	0.763718
H	-4.353997	-3.187141	0.529387
H	-2.819187	-2.220280	-2.440552
H	-1.540296	-2.771202	-1.379986
H	-3.101632	-3.591501	-1.378247
H	-4.446916	0.635613	2.439048
H	-5.202359	-1.724126	2.313019

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	1.418466
O1	C4	1.417737
O2	C5	1.404104
O2	C13	1.404744
C3	C9	1.521546
C3	C7	1.541251
C3	C6	1.544209
C4	C8	1.543088
C4	C10	1.506859
C4	C5	1.541493
C5	H21	1.097463
C5	C6	1.544488
C6	H23	1.090813
C6	H22	1.093382
C7	H25	1.090705
C7	C8	1.540222
C7	H24	1.090454
C8	H27	1.091006
C8	H26	1.091018
C9	H28	1.096415
C9	C12	1.525529
C9	C11	1.525601
C10	H30	1.090818
C10	H31	1.088064
C10	H29	1.090587
C11	H34	1.091923
C11	H33	1.090900
C11	H32	1.090609
C12	H35	1.091641
C12	H36	1.091047
C12	H37	1.088464
C13	H39	1.099217
C13	H38	1.093047
C13	C14	1.507499
C14	C15	1.401707
C14	C16	1.389071
C15	C17	1.390305
C15	C18	1.501771
C16	H40	1.084321
C16	C19	1.387051
C17	H41	1.083536
C17	C20	1.387578
C18	H43	1.089477
C18	H42	1.092117
C18	H44	1.089128
C19	H45	1.081975
C19	C20	1.383716
C20	H46	1.082183

Total SCF energy

	Value	Units
Total Energy	-852.10366861	Eh
Nuclear Repulsion	1660.95971226	Eh
Electronic Energy	-2513.06338087	Eh
One Electron Energy	-4455.61842161	Eh
Two Electron Energy	1942.55504074	Eh
Potential Energy	-1700.19831776	Eh
Kinetic Energy	848.09464915	Eh
Virial Ratio	2.00472709
Dispersion correction	-0.023844805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06239	-13.44756	-0.38516
y	5.31950	-5.13083	0.18867
z	1.26963	-0.68700	0.58263
μ [Debye]			1.83891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10366861	Eh
Final Single Point Energy	-852.12751342
Nuclear Repulsion	1660.95971226	Eh
Dispersion correction	-0.023844805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License