cinmethylin_CONF4_gas

Title:	cinmethylin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375260
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_CONF4_gas
O	2.175807	0.036963	-1.020566
O	-0.014682	-1.832292	-0.413931
C	1.865904	0.955022	0.017519
C	2.275022	-1.144078	-0.242446
C	0.894860	-1.199661	0.446026
C	0.630918	0.306252	0.675078
C	3.058438	0.766132	0.973634
C	3.309435	-0.745951	0.832608
C	1.685823	2.362108	-0.532910
C	2.651673	-2.337565	-1.081665
C	0.656238	2.437212	-1.655887
C	1.336583	3.339093	0.586332
C	-1.230105	-2.233314	0.158603
C	-2.203935	-1.110498	0.414843
C	-2.675438	-0.313554	-0.638574
C	-2.630294	-0.854549	1.710856
C	-3.551674	0.724377	-0.343057
C	-2.235175	-0.540852	-2.056151
C	-3.509894	0.181055	1.991322
C	-3.967646	0.977555	0.956850
H	0.948669	-1.754393	1.394571
H	-0.287403	0.615690	0.179614
H	0.525249	0.561524	1.730234
H	2.837627	1.073524	1.996052
H	3.918167	1.347386	0.633340
H	4.320040	-0.952996	0.477682
H	3.179093	-1.297701	1.765263
H	2.654977	2.659602	-0.951046
H	3.629678	-2.185248	-1.539129
H	2.709674	-3.232582	-0.461273
H	1.926052	-2.521471	-1.870614
H	0.894047	1.751395	-2.467274
H	-0.350454	2.205251	-1.301364
H	0.624714	3.446059	-2.070154
H	0.371599	3.099466	1.037350
H	1.268477	4.356664	0.199753
H	2.085260	3.343249	1.379550
H	-1.056360	-2.780078	1.097470
H	-1.665111	-2.950377	-0.543949
H	-2.260676	-1.474729	2.519622
H	-3.919870	1.347132	-1.149752
H	-2.823760	0.061620	-2.746643
H	-1.184246	-0.286686	-2.196094
H	-2.346546	-1.584684	-2.355173
H	-3.829218	0.363693	3.008863
H	-4.651305	1.792660	1.155122

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	1.417805
O1	C3	1.420033
O2	C13	1.402094
O2	C5	1.402503
C3	C6	1.542231
C3	C7	1.540121
C3	C9	1.521608
C4	C5	1.543350
C4	C8	1.544104
C4	C10	1.506840
C5	C6	1.545931
C5	H21	1.100164
C6	H22	1.088370
C6	H23	1.090726
C7	H24	1.090223
C7	H25	1.092149
C7	C8	1.539247
C8	H27	1.091450
C8	H26	1.090946
C9	H28	1.096631
C9	C11	1.525373
C9	C12	1.526162
C10	H29	1.090398
C10	H30	1.090553
C10	H31	1.087560
C11	H32	1.088690
C11	H33	1.092209
C11	H34	1.091047
C12	H36	1.090657
C12	H37	1.090747
C12	H35	1.091802
C13	C14	1.508217
C13	H38	1.100277
C13	H39	1.094070
C14	C16	1.388143
C14	C15	1.402541
C15	C18	1.501673
C15	C17	1.390115
C16	H40	1.084132
C16	C19	1.387384
C17	C20	1.388125
C17	H41	1.083582
C18	H42	1.089121
C18	H43	1.090246
C18	H44	1.091514
C19	C20	1.383503
C19	H45	1.081995
C20	H46	1.082173

Total SCF energy

	Value	Units
Total Energy	-852.10220941	Eh
Nuclear Repulsion	1712.36166756	Eh
Electronic Energy	-2564.46387697	Eh
One Electron Energy	-4558.58504208	Eh
Two Electron Energy	1994.12116511	Eh
Potential Energy	-1700.20135715	Eh
Kinetic Energy	848.09914774	Eh
Virial Ratio	2.00472004
Dispersion correction	-0.025927810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22409	-7.31404	-0.08996
y	6.79546	-6.78376	0.01170
z	-1.25887	1.96161	0.70273
μ [Debye]			1.80103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10220941	Eh
Final Single Point Energy	-852.12813722
Nuclear Repulsion	1712.36166756	Eh
Dispersion correction	-0.025927810	Eh

Report data

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