cinmethylin_CONF138_gas

Title:	cinmethylin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375275
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_CONF138_gas
O	2.359469	0.124310	-1.080406
O	-0.254478	-0.717061	0.070115
C	2.669372	1.012907	-0.018694
C	2.101869	-1.043663	-0.320135
C	1.007523	-0.572811	0.659983
C	1.418244	0.900280	0.877130
C	3.819431	0.274209	0.696964
C	3.402018	-1.194016	0.496896
C	3.017723	2.395470	-0.549459
C	1.751646	-2.219301	-1.195276
C	1.935940	2.981740	-1.451106
C	3.345128	3.351025	0.594207
C	-1.317372	-0.517285	0.949872
C	-2.633509	-0.673377	0.239647
C	-3.816990	-0.658954	0.988422
C	-2.695762	-0.811872	-1.140735
C	-5.031931	-0.793392	0.328202
C	-3.782849	-0.502206	2.481420
C	-3.917788	-0.942543	-1.784488
C	-5.090633	-0.935429	-1.049839
H	1.044875	-1.153072	1.593866
H	0.624614	1.563241	0.525879
H	1.619275	1.145994	1.920398
H	3.916199	0.555552	1.745947
H	4.773960	0.488744	0.211906
H	4.145068	-1.745134	-0.081290
H	3.254065	-1.738471	1.430854
H	3.923538	2.273071	-1.155214
H	1.540895	-3.096446	-0.583046
H	0.874953	-2.021244	-1.808031
H	2.585449	-2.463844	-1.853795
H	1.021962	3.206039	-0.898113
H	2.281134	3.919212	-1.889332
H	1.677335	2.307111	-2.264987
H	4.155825	2.981893	1.223784
H	2.476390	3.521357	1.233540
H	3.653920	4.321864	0.205158
H	-1.274104	0.484205	1.409266
H	-1.259841	-1.231434	1.788011
H	-1.783591	-0.815830	-1.720128
H	-5.948900	-0.785254	0.905520
H	-3.279665	0.418650	2.784903
H	-4.788497	-0.473310	2.897954
H	-3.254531	-1.327010	2.965409
H	-3.948729	-1.049798	-2.860873
H	-6.048068	-1.038921	-1.543404

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	1.418759
O1	C4	1.417226
O2	C13	1.394140
O2	C5	1.400499
C3	C6	1.542889
C3	C9	1.521361
C3	C7	1.542879
C4	C10	1.506868
C4	C8	1.542898
C4	C5	1.542701
C5	C6	1.544617
C5	H21	1.100107
C6	H23	1.090503
C6	H22	1.092128
C7	H24	1.090359
C7	H25	1.091985
C7	C8	1.539463
C8	H26	1.090942
C8	H27	1.091146
C9	H28	1.096550
C9	C11	1.525429
C9	C12	1.525861
C10	H29	1.090241
C10	H31	1.090264
C10	H30	1.087789
C11	H33	1.090896
C11	H34	1.088303
C11	H32	1.091543
C12	H37	1.090523
C12	H35	1.090805
C12	H36	1.092001
C13	H38	1.102677
C13	C14	1.503662
C13	H39	1.102631
C14	C15	1.400535
C14	C16	1.388708
C15	C18	1.501592
C15	C17	1.389261
C16	C19	1.387386
C16	H40	1.080633
C17	H41	1.083603
C17	C20	1.386585
C18	H42	1.092370
C18	H43	1.088882
C18	H44	1.092551
C19	H45	1.082158
C19	C20	1.383953
C20	H46	1.082127

Total SCF energy

	Value	Units
Total Energy	-852.10405749	Eh
Nuclear Repulsion	1631.58867308	Eh
Electronic Energy	-2483.69273057	Eh
One Electron Energy	-4396.82181373	Eh
Two Electron Energy	1913.12908316	Eh
Potential Energy	-1700.19073488	Eh
Kinetic Energy	848.08667739	Eh
Virial Ratio	2.00473699
Dispersion correction	-0.022141077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28271	-10.98955	0.29315
y	7.77840	-7.71311	0.06529
z	5.81228	-4.83272	0.97956
μ [Debye]			2.60425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10405749	Eh
Final Single Point Energy	-852.12619857
Nuclear Repulsion	1631.58867308	Eh
Dispersion correction	-0.022141077	Eh

Report data

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