cinmethylin_CONF209_water

Title:	cinmethylin_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375146
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_CONF209_water
O	1.604431	1.185192	-0.590074
O	-0.321904	-0.566265	0.780202
C	2.614305	1.004402	0.404933
C	1.402484	-0.183416	-0.939307
C	1.026878	-0.799916	0.427995
C	1.935372	0.009930	1.366770
C	3.695470	0.232729	-0.369747
C	2.828780	-0.661081	-1.274840
C	3.016460	2.329683	1.033857
C	0.411828	-0.320381	-2.066403
C	4.130771	2.112606	2.052804
C	3.423315	3.384848	0.010529
C	-1.228909	-1.578265	0.414532
C	-2.585215	-1.004151	0.105663
C	-3.622378	-1.880356	-0.247528
C	-2.826514	0.365086	0.141135
C	-4.870641	-1.353199	-0.562410
C	-3.390121	-3.361185	-0.296351
C	-4.080127	0.875522	-0.173063
C	-5.105742	0.015239	-0.528781
H	1.244652	-1.872889	0.455450
H	1.332996	0.537956	2.109816
H	2.648148	-0.615334	1.902982
H	4.351591	-0.331108	0.292384
H	4.321752	0.905922	-0.956915
H	3.045746	-0.493896	-2.330977
H	2.957744	-1.726972	-1.082851
H	2.139075	2.706311	1.572789
H	-0.576486	0.059739	-1.807058
H	0.760046	0.226361	-2.943966
H	0.308926	-1.366519	-2.354608
H	5.049353	1.769185	1.572646
H	4.363202	3.044677	2.569738
H	3.857265	1.379236	2.812702
H	3.654723	4.324185	0.514983
H	2.632303	3.593056	-0.709645
H	4.314723	3.090899	-0.546760
H	-1.311167	-2.314252	1.227277
H	-0.875342	-2.137869	-0.459847
H	-2.031708	1.047327	0.409110
H	-5.671681	-2.027105	-0.842490
H	-3.062629	-3.752126	0.669518
H	-4.298561	-3.892486	-0.575937
H	-2.616287	-3.625969	-1.020588
H	-4.248423	1.944340	-0.142227
H	-6.084531	0.402832	-0.780425

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	1.426827
O1	C3	1.429185
O2	C5	1.413455
O2	C13	1.407308
C3	C7	1.537702
C3	C6	1.541121
C3	C9	1.521067
C4	C8	1.541125
C4	C10	1.506819
C4	C5	1.546178
C5	H21	1.095194
C5	C6	1.537046
C6	H22	1.092605
C6	H23	1.089279
C7	H24	1.089415
C7	H25	1.090956
C7	C8	1.539234
C8	H27	1.090695
C8	H26	1.091078
C9	C12	1.525157
C9	C11	1.525472
C9	H28	1.096404
C10	H29	1.090191
C10	H30	1.091008
C10	H31	1.089980
C11	H32	1.091917
C11	H33	1.090872
C11	H34	1.090909
C12	H35	1.091044
C12	H37	1.091598
C12	H36	1.089817
C13	C14	1.504850
C13	H39	1.096679
C13	H38	1.099544
C14	C16	1.390789
C14	C15	1.402921
C15	C18	1.499727
C15	C17	1.391117
C16	C19	1.389536
C16	H40	1.081194
C17	H41	1.083632
C17	C20	1.388894
C18	H42	1.092240
C18	H43	1.088904
C18	H44	1.092451
C19	H45	1.082426
C19	C20	1.385102
C20	H46	1.082396

Solvation input


CPCM Dielectric	-0.02602207Eh
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	-852.11086024	Eh
Nuclear Repulsion	1638.60761325	Eh
Electronic Energy	-2490.71847349	Eh
One Electron Energy	-4411.98043085	Eh
Two Electron Energy	1921.26195737	Eh
Potential Energy	-1700.17372329	Eh
Kinetic Energy	848.06286305	Eh
Virial Ratio	2.00477323
Dispersion correction	-0.022899849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.38887	-14.46677	0.92209
y	0.73860	-2.39313	-1.65453
z	-0.11067	0.08247	-0.02820
μ [Debye]			4.81503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11086024	Eh
Final Single Point Energy	-852.13376009
CPCM Dielectric	-0.02602207	Eh
Nuclear Repulsion	1638.60761325	Eh
Dispersion correction	-0.022899849	Eh

Report data

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