cinmethylin_CONF76_gas

Title:	cinmethylin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375253
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_CONF76_gas
O	2.644014	-0.300059	-0.181123
O	-0.160934	-1.098177	-0.743924
C	2.391730	1.094030	-0.264225
C	1.657346	-0.642078	0.778026
C	0.359936	-0.122736	0.125877
C	0.888383	1.125984	-0.612888
C	2.535773	1.546061	1.202976
C	1.988762	0.312041	1.944169
C	3.300659	1.752776	-1.291143
C	1.690981	-2.108348	1.122610
C	3.000932	3.244694	-1.405909
C	4.782424	1.519970	-1.013424
C	-1.421088	-0.781529	-1.262801
C	-2.553491	-0.957362	-0.274810
C	-3.752316	-0.251637	-0.429679
C	-2.423910	-1.862777	0.772530
C	-4.781556	-0.469172	0.480769
C	-3.948987	0.722402	-1.557385
C	-3.457066	-2.066092	1.673860
C	-4.642062	-1.364407	1.529157
H	-0.384427	0.133661	0.890534
H	0.751960	1.016226	-1.692221
H	0.397132	2.050063	-0.306303
H	1.979439	2.459320	1.416422
H	3.578306	1.732131	1.463140
H	2.748477	-0.134141	2.587662
H	1.122046	0.526898	2.571045
H	3.066205	1.286791	-2.255571
H	2.659973	-2.376856	1.544613
H	0.928733	-2.335226	1.869378
H	1.508591	-2.732506	0.250372
H	3.619799	3.702160	-2.178776
H	1.960054	3.438840	-1.668020
H	3.212391	3.768071	-0.471179
H	5.109968	2.028911	-0.105066
H	5.384465	1.913656	-1.833785
H	5.013205	0.461297	-0.908637
H	-1.578870	-1.449424	-2.115791
H	-1.433392	0.238400	-1.670653
H	-1.500826	-2.417166	0.882665
H	-5.710536	0.076450	0.365117
H	-3.239392	1.551356	-1.509073
H	-3.824290	0.251094	-2.534029
H	-4.949119	1.152484	-1.531772
H	-3.335773	-2.773337	2.483946
H	-5.456431	-1.513109	2.226026

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	1.417906
O1	C3	1.419168
O2	C13	1.399102
O2	C5	1.406892
C3	C7	1.541998
C3	C9	1.521400
C3	C6	1.543580
C4	C8	1.542747
C4	C10	1.506591
C4	C5	1.542170
C5	C6	1.544128
C5	H21	1.097504
C6	H23	1.090525
C6	H22	1.093443
C7	H25	1.090496
C7	H24	1.090463
C7	C8	1.539933
C8	H26	1.091022
C8	H27	1.091024
C9	C12	1.525436
C9	C11	1.526049
C9	H28	1.096463
C10	H30	1.090944
C10	H29	1.090472
C10	H31	1.087951
C11	H34	1.091952
C11	H33	1.090790
C11	H32	1.090686
C12	H36	1.091070
C12	H35	1.091522
C12	H37	1.088590
C13	H38	1.094793
C13	C14	1.513070
C13	H39	1.098522
C14	C15	1.399719
C14	C16	1.390499
C15	C18	1.503048
C15	C17	1.391248
C16	C19	1.386053
C16	H40	1.082387
C17	C20	1.385648
C17	H41	1.083551
C18	H42	1.092256
C18	H43	1.091565
C18	H44	1.088986
C19	H45	1.082195
C19	C20	1.384744
C20	H46	1.082098

Total SCF energy

	Value	Units
Total Energy	-852.10271923	Eh
Nuclear Repulsion	1648.24478349	Eh
Electronic Energy	-2500.34750272	Eh
One Electron Energy	-4430.11163160	Eh
Two Electron Energy	1929.76412889	Eh
Potential Energy	-1700.18843281	Eh
Kinetic Energy	848.08571358	Eh
Virial Ratio	2.00473656
Dispersion correction	-0.023183235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05264	-11.54273	-0.49009
y	11.45987	-10.74224	0.71763
z	-2.21094	2.36667	0.15573
μ [Debye]			2.24405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10271923	Eh
Final Single Point Energy	-852.12590246
Nuclear Repulsion	1648.24478349	Eh
Dispersion correction	-0.023183235	Eh

Report data

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