CBG_4

Title:	CBG_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280499
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_4
O	0.394089	-3.363341	-1.835843
O	-1.138759	-0.626626	1.729321
C	3.988726	0.212714	1.069536
C	3.642429	-1.273972	1.208600
C	3.839810	0.746078	-0.349504
C	2.227456	-1.583589	0.788819
C	4.134950	2.236381	-0.463408
C	-0.422744	-2.035855	-0.071746
C	-1.850823	-2.279929	-0.501507
C	1.968827	-2.366693	-0.326922
C	1.159420	-1.024384	1.475164
C	0.661399	-2.590810	-0.744099
C	-0.137351	-1.229632	1.032418
C	-3.520020	-0.343127	-0.668586
C	-3.912532	0.930378	-1.375977
C	-2.465626	-1.040584	-1.092695
C	-3.443869	2.202416	-0.645334
C	3.950815	2.769591	-1.877765
C	-4.375639	-0.707019	0.513953
C	-1.949159	2.299920	-0.587762
C	-1.166152	2.490845	0.471758
C	0.328805	2.531364	0.323607
C	-1.651533	2.675579	1.880641
H	3.347073	0.794997	1.738266
H	5.013794	0.371598	1.417197
H	4.335932	-1.866859	0.607007
H	3.788740	-1.579725	2.247542
H	2.821471	0.555368	-0.702513
H	4.502911	0.188654	-1.021243
H	5.156675	2.434267	-0.124489
H	3.477412	2.781918	0.220716
H	-2.426038	-2.639780	0.353028
H	-1.860444	-3.075463	-1.245818
H	2.791700	-2.799801	-0.886715
H	1.314911	-0.397417	2.344215
H	-4.999946	0.967650	-1.488436
H	-3.490965	0.930098	-2.383572
H	-1.936311	-0.661221	-1.963068
H	-3.883838	2.242800	0.351909
H	-3.842637	3.066167	-1.186471
H	2.927872	2.609523	-2.225303
H	4.156609	3.839182	-1.934595
H	4.618391	2.264573	-2.579224
H	-4.439298	0.125103	1.220312
H	-4.017053	-1.577976	1.058463
H	-5.396724	-0.915873	0.186355
H	-1.455100	2.181895	-1.550546
H	1.216684	-3.700678	-2.189244
H	-1.856153	-0.417527	1.121986
H	0.636446	2.403783	-0.713891
H	0.791572	1.735352	0.913134
H	0.733521	3.479114	0.689142
H	-1.207001	1.918454	2.530104
H	-2.733286	2.610639	1.976621
H	-1.340951	3.651735	2.262162

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	C12	1.363878
O1	H48	0.956740
O2	C13	1.360922
O2	H49	0.962929
C3	C4	1.532806
C3	C5	1.523262
C3	H24	1.094519
C3	H25	1.094019
C4	C6	1.508054
C4	H26	1.092875
C4	H27	1.092837
C5	C7	1.523511
C5	H29	1.096202
C5	H28	1.094532
C6	C10	1.387450
C6	C11	1.387256
C7	C18	1.522703
C7	H31	1.094528
C7	H30	1.094508
C8	C9	1.511184
C8	C13	1.396647
C8	C12	1.391186
C9	C16	1.504481
C9	H32	1.091144
C9	H33	1.089480
C10	C12	1.390551
C10	H34	1.085390
C11	C13	1.385556
C11	H35	1.082827
C14	C15	1.508735
C14	C19	1.504294
C14	C16	1.333440
C15	C17	1.539989
C15	H36	1.093849
C15	H37	1.092230
C16	H38	1.087033
C17	C20	1.498993
C17	H40	1.094491
C17	H39	1.090732
C18	H41	1.092162
C18	H43	1.092129
C18	H42	1.090690
C19	H44	1.093354
C19	H46	1.092499
C19	H45	1.087953
C20	C21	1.331216
C20	H47	1.088567
C21	C22	1.502826
C21	C23	1.501557
C22	H52	1.093454
C22	H51	1.093312
C22	H50	1.089643
C23	H55	1.093115
C23	H53	1.092085
C23	H54	1.087943

Total SCF energy

	Value	Units
Total Energy	-970.03481119	Eh
Nuclear Repulsion	2052.60605942	Eh
Electronic Energy	-3022.64087061	Eh
One Electron Energy	-5394.45820218	Eh
Two Electron Energy	2371.81733157	Eh
Potential Energy	-1935.58562296	Eh
Kinetic Energy	965.55081177	Eh
Virial Ratio	2.00464398
Dispersion correction	-0.031175042	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65481	-5.51072	0.14409
y	21.14496	-21.16071	-0.01575
z	-0.71347	0.30100	-0.41247
μ [Debye]			1.11127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.03481119	Eh
Nuclear Repulsion	2052.60605942	Eh
Zero point vibrational energy	0.49108115	Eh
Dispersion correction	-0.031175042	Eh

Report data

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