cinmethylin_CONF74_water

Title:	cinmethylin_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375130
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_CONF74_water
O	2.114078	0.145674	-0.926092
O	-0.057346	-1.765992	-0.503648
C	1.781075	0.986232	0.184234
C	2.232611	-1.092785	-0.224027
C	0.847815	-1.222205	0.433621
C	0.569308	0.252056	0.796800
C	2.966630	0.743757	1.133747
C	3.234091	-0.752551	0.897474
C	1.539026	2.428907	-0.252357
C	2.660985	-2.213621	-1.134903
C	2.751333	3.047057	-0.947828
C	0.311707	2.593857	-1.148803
C	-1.278990	-2.230974	0.032852
C	-2.257589	-1.139210	0.383116
C	-2.763624	-0.275297	-0.600245
C	-2.647587	-0.973253	1.707347
C	-3.638317	0.735695	-0.211814
C	-2.362816	-0.393404	-2.041384
C	-3.524490	0.036357	2.081101
C	-4.016652	0.899030	1.114743
H	0.890498	-1.869560	1.317892
H	-0.364481	0.583458	0.350931
H	0.489284	0.415233	1.871809
H	2.714089	0.983502	2.166464
H	3.835334	1.342621	0.861254
H	4.255694	-0.928082	0.557315
H	3.078220	-1.367873	1.784244
H	1.356859	2.990122	0.671296
H	1.984543	-2.351872	-1.977255
H	3.660178	-2.025616	-1.529934
H	2.700685	-3.150691	-0.578505
H	2.972428	2.544929	-1.891380
H	2.555424	4.095159	-1.178064
H	3.652158	3.018793	-0.335475
H	0.206631	3.638225	-1.446314
H	-0.619183	2.312079	-0.656652
H	0.399535	2.005017	-2.063900
H	-1.093835	-2.849305	0.920240
H	-1.707763	-2.888741	-0.728070
H	-2.250148	-1.642911	2.461333
H	-4.031995	1.408563	-0.964717
H	-2.376249	-1.427387	-2.389781
H	-3.036185	0.179044	-2.678590
H	-1.353049	-0.012749	-2.209368
H	-3.814807	0.149397	3.117545
H	-4.695968	1.696531	1.387175

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	1.428540
O1	C3	1.431870
O2	C13	1.412960
O2	C5	1.411911
C3	C6	1.543577
C3	C7	1.538151
C3	C9	1.526601
C4	C5	1.538477
C4	C8	1.541586
C4	C10	1.506477
C5	C6	1.543668
C5	H21	1.096734
C6	H23	1.090264
C6	H22	1.086549
C7	H25	1.089742
C7	H24	1.089844
C7	C8	1.538278
C8	H27	1.090540
C8	H26	1.090959
C9	C11	1.528227
C9	H28	1.096030
C9	C12	1.528769
C10	H30	1.090771
C10	H31	1.090530
C10	H29	1.089148
C11	H34	1.089615
C11	H32	1.091470
C11	H33	1.090828
C12	H36	1.090031
C12	H35	1.090990
C12	H37	1.091718
C13	H38	1.097303
C13	C14	1.507412
C13	H39	1.093392
C14	C16	1.390406
C14	C15	1.403359
C15	C18	1.500493
C15	C17	1.392146
C16	C19	1.388511
C16	H40	1.083925
C17	C20	1.389089
C17	H41	1.083788
C18	H44	1.092129
C18	H42	1.091184
C18	H43	1.089566
C19	H45	1.082256
C19	C20	1.385740
C20	H46	1.082450

Solvation input


CPCM Dielectric	-0.02441793Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.10783971	Eh
Nuclear Repulsion	1707.22042593	Eh
Electronic Energy	-2559.32826564	Eh
One Electron Energy	-4549.49492893	Eh
Two Electron Energy	1990.16666329	Eh
Potential Energy	-1700.17110111	Eh
Kinetic Energy	848.06326140	Eh
Virial Ratio	2.00476919
Dispersion correction	-0.025754953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92758	-9.05873	-0.13115
y	6.56515	-6.64228	-0.07713
z	-3.02258	4.47203	1.44945
μ [Debye]			3.70445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10783971	Eh
Final Single Point Energy	-852.13359466
CPCM Dielectric	-0.02441793	Eh
Nuclear Repulsion	1707.22042593	Eh
Dispersion correction	-0.025754953	Eh

Report data

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