Kinoprene_CONF219_gas

Title:	Kinoprene_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350432
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF219_gas
O	4.114015	-1.387160	1.665753
O	3.870690	-1.454180	-0.556316
C	-3.720771	-0.084746	0.237722
C	-3.082256	1.159194	0.861821
C	-3.480301	2.482797	0.209638
C	-2.828511	2.694248	-1.153102
C	-3.270562	3.956939	-1.894827
C	-2.936879	-1.353789	0.610138
C	-5.181758	-0.226144	0.649715
C	-2.939141	5.228917	-1.120620
C	-2.642752	3.999480	-3.284347
C	-1.585407	-1.395747	-0.018753
C	-0.429957	-1.409660	0.650438
C	0.901756	-1.421577	0.049862
C	0.990684	-1.418618	-1.444051
C	1.951225	-1.424285	0.895309
C	3.375093	-1.427676	0.539240
C	5.523251	-1.404762	1.507298
C	6.039020	-2.742956	1.250947
C	6.490915	-3.838335	1.067212
H	-3.686288	0.008704	-0.854515
H	-3.343431	1.180011	1.925531
H	-1.991829	1.073448	0.824413
H	-4.569317	2.549176	0.111758
H	-3.194479	3.296720	0.880173
H	-3.035566	1.831248	-1.794465
H	-1.739002	2.716282	-1.028436
H	-4.359574	3.909270	-2.017710
H	-3.507561	-2.228279	0.278055
H	-2.854676	-1.431389	1.698840
H	-5.658081	-1.070796	0.149534
H	-5.268915	-0.386870	1.726652
H	-5.760436	0.664832	0.404597
H	-3.230204	6.117845	-1.682304
H	-1.865766	5.299545	-0.928014
H	-3.451199	5.273441	-0.159382
H	-1.553342	4.048919	-3.219305
H	-2.896936	3.112253	-3.866703
H	-2.977412	4.871365	-3.848416
H	-1.576259	-1.391804	-1.105222
H	-0.463590	-1.406622	1.736374
H	0.486718	-0.537521	-1.846053
H	0.477088	-2.291721	-1.850670
H	2.011605	-1.424627	-1.803835
H	1.748377	-1.421590	1.959697
H	5.925619	-1.030999	2.449464
H	5.840989	-0.727264	0.711161
H	6.882806	-4.810864	0.890813

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	C18	1.418226
O1	C17	1.347842
O2	C17	1.202731
C3	C8	1.537417
C3	H21	1.096770
C3	C9	1.524538
C3	C4	1.531205
C4	H23	1.094433
C4	C5	1.528302
C4	H22	1.095502
C5	H25	1.092603
C5	H24	1.095419
C5	C6	1.525320
C6	C7	1.529691
C6	H26	1.094983
C6	H27	1.096840
C7	H28	1.096959
C7	C11	1.525359
C7	C10	1.525505
C8	H30	1.094555
C8	H29	1.095760
C8	C12	1.491221
C9	H32	1.092347
C9	H31	1.091101
C9	H33	1.090316
C10	H34	1.091054
C10	H36	1.090029
C10	H35	1.092803
C11	H39	1.091034
C11	H38	1.091293
C11	H37	1.092469
C12	C13	1.335318
C12	H40	1.086515
C13	H41	1.086461
C13	C14	1.460922
C14	C15	1.496560
C14	C16	1.347655
C15	H44	1.082479
C15	H43	1.091526
C15	H42	1.091751
C16	C17	1.467718
C16	H45	1.083548
C18	H47	1.092609
C18	H46	1.090539
C18	C19	1.456879
C19	C20	1.199092
C20	H48	1.063253

Total SCF energy

	Value	Units
Total Energy	-853.22937718	Eh
Nuclear Repulsion	1450.59777171	Eh
Electronic Energy	-2303.82714889	Eh
One Electron Energy	-4035.25451963	Eh
Two Electron Energy	1731.42737074	Eh
Potential Energy	-1702.41645682	Eh
Kinetic Energy	849.18707964	Eh
Virial Ratio	2.00476020
Dispersion correction	-0.019034095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.96732	40.08511	-0.88221
y	24.43819	-24.22961	0.20858
z	-9.87084	10.18679	0.31594
μ [Debye]			2.44015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22937718	Eh
Final Single Point Energy	-853.24841128
Nuclear Repulsion	1450.59777171	Eh
Dispersion correction	-0.019034095	Eh

Report data

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