cinmethylin_CONF196_water

Title:	cinmethylin_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375152
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_CONF196_water
O	1.735105	0.925388	-0.865326
O	-0.304497	-0.289535	0.887294
C	2.690505	1.052769	0.193813
C	1.507773	-0.482809	-0.777176
C	1.053572	-0.633599	0.691877
C	1.940811	0.417888	1.379666
C	3.780598	0.065148	-0.249772
C	2.932835	-1.059823	-0.870481
C	3.141695	2.497038	0.350905
C	0.565377	-0.948474	-1.856084
C	1.987986	3.471108	0.566470
C	4.160361	2.622861	1.479135
C	-1.220492	-1.354882	0.796962
C	-2.519050	-0.913681	0.177732
C	-3.522983	-1.870699	-0.037202
C	-2.746669	0.408990	-0.185574
C	-4.722961	-1.470591	-0.615384
C	-3.308187	-3.307049	0.336865
C	-3.952978	0.792839	-0.759542
C	-4.945306	-0.148327	-0.977227
H	1.241861	-1.646461	1.063080
H	1.316812	1.145994	1.901020
H	2.614647	-0.020901	2.114933
H	4.401552	-0.271865	0.579577
H	4.437769	0.527432	-0.989556
H	3.202667	-1.239567	-1.912097
H	3.023865	-2.010622	-0.343710
H	3.643502	2.772396	-0.584289
H	0.423964	-2.028030	-1.801273
H	-0.414381	-0.474502	-1.791138
H	0.980153	-0.724647	-2.840410
H	1.244314	3.420930	-0.228815
H	1.476980	3.294393	1.514957
H	2.364962	4.494894	0.592340
H	3.723166	2.357245	2.444031
H	4.516464	3.651065	1.556505
H	5.033264	1.988451	1.321027
H	-1.413683	-1.763015	1.800086
H	-0.810234	-2.186622	0.212504
H	-1.981499	1.157321	-0.031035
H	-5.495498	-2.210854	-0.787237
H	-4.187300	-3.907996	0.109515
H	-2.462841	-3.742896	-0.200915
H	-3.095501	-3.422607	1.402067
H	-4.108829	1.827475	-1.036634
H	-5.886032	0.139077	-1.428671

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	1.429150
O1	C3	1.432058
O2	C5	1.414539
O2	C13	1.407896
C3	C7	1.536381
C3	C6	1.539923
C3	C9	1.521237
C4	C8	1.540277
C4	C10	1.506319
C4	C5	1.545041
C5	H21	1.095050
C5	C6	1.538139
C6	H22	1.091477
C6	H23	1.089591
C7	H24	1.089487
C7	C8	1.539332
C7	H25	1.092182
C8	H27	1.090776
C8	H26	1.090908
C9	H28	1.096458
C9	C11	1.525230
C9	C12	1.525259
C10	H30	1.090318
C10	H31	1.091346
C10	H29	1.090157
C11	H34	1.091292
C11	H32	1.089974
C11	H33	1.091780
C12	H37	1.090612
C12	H36	1.090871
C12	H35	1.092115
C13	H38	1.100070
C13	H39	1.096218
C13	C14	1.504778
C14	C16	1.390417
C14	C15	1.403553
C15	C17	1.390801
C15	C18	1.499722
C16	C19	1.389950
C16	H40	1.081373
C17	H41	1.083668
C17	C20	1.388794
C18	H42	1.088882
C18	H44	1.092357
C18	H43	1.092602
C19	H45	1.082378
C19	C20	1.384881
C20	H46	1.082298

Solvation input


CPCM Dielectric	-0.02632469Eh
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	-852.11072643	Eh
Nuclear Repulsion	1646.70928378	Eh
Electronic Energy	-2498.82001021	Eh
One Electron Energy	-4428.26042543	Eh
Two Electron Energy	1929.44041521	Eh
Potential Energy	-1700.16446568	Eh
Kinetic Energy	848.05373924	Eh
Virial Ratio	2.00478388
Dispersion correction	-0.023171549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.08081	-12.16781	0.91301
y	0.98015	-2.57930	-1.59915
z	2.58498	-2.07810	0.50688
μ [Debye]			4.85462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11072643	Eh
Final Single Point Energy	-852.13389798
CPCM Dielectric	-0.02632469	Eh
Nuclear Repulsion	1646.70928378	Eh
Dispersion correction	-0.023171549	Eh

Report data

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