Kinoprene_CONF377_gas

Title:	Kinoprene_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350380
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_CONF377_gas
O	4.154424	-2.217757	1.803779
O	4.230794	-1.104017	-0.135506
C	-3.449733	-0.052956	0.538396
C	-3.558193	1.035501	-0.531757
C	-4.580677	2.119428	-0.207316
C	-4.817901	3.105010	-1.348752
C	-3.596905	3.905130	-1.810641
C	-2.668891	-1.279110	0.031594
C	-2.853536	0.474158	1.838804
C	-3.986018	4.832061	-2.957231
C	-2.963013	4.697155	-0.672154
C	-1.251514	-0.988573	-0.334035
C	-0.196577	-1.436745	0.351279
C	1.204566	-1.175728	0.033059
C	1.499466	-0.330313	-1.166042
C	2.125530	-1.719469	0.853264
C	3.585304	-1.621377	0.737352
C	5.571486	-2.255258	1.842280
C	6.114280	-3.344561	1.041541
C	6.578213	-4.253538	0.412292
H	-4.465228	-0.408617	0.750610
H	-2.574288	1.490545	-0.687728
H	-3.832923	0.573014	-1.487248
H	-5.534484	1.641995	0.039527
H	-4.282862	2.663016	0.693121
H	-5.599888	3.811069	-1.047271
H	-5.223749	2.559079	-2.207528
H	-2.846953	3.204229	-2.194491
H	-3.187927	-1.682435	-0.844547
H	-2.697109	-2.059708	0.796730
H	-1.853367	0.881267	1.680581
H	-3.468467	1.261623	2.274281
H	-2.768420	-0.317943	2.584772
H	-4.725052	5.568177	-2.632247
H	-4.419980	4.277081	-3.790663
H	-3.123217	5.379904	-3.339069
H	-2.128531	5.301437	-1.031043
H	-3.687739	5.376548	-0.216637
H	-2.576022	4.051114	0.116950
H	-1.097084	-0.366732	-1.210365
H	-0.377295	-2.059312	1.223276
H	2.559507	-0.171926	-1.318629
H	1.013523	0.642072	-1.065681
H	1.090891	-0.798612	-2.063474
H	1.774777	-2.301932	1.697009
H	5.830926	-2.406129	2.890826
H	6.003405	-1.305334	1.519366
H	6.986028	-5.051833	-0.159517

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	1.418081
O1	C17	1.347900
O2	C17	1.202580
C3	C9	1.524586
C3	H21	1.096704
C3	C4	1.530271
C3	C8	1.539486
C4	H23	1.096510
C4	C5	1.525003
C4	H22	1.095199
C5	H24	1.094816
C5	H25	1.093146
C5	C6	1.526605
C6	H27	1.095559
C6	C7	1.531132
C6	H26	1.095862
C7	C11	1.524885
C7	C10	1.524886
C7	H28	1.095916
C8	H29	1.095305
C8	H30	1.093418
C8	C12	1.492332
C9	H33	1.091392
C9	H32	1.089900
C9	H31	1.091380
C10	H36	1.091035
C10	H34	1.092544
C10	H35	1.091300
C11	H39	1.090787
C11	H38	1.092840
C11	H37	1.091017
C12	H40	1.085582
C12	C13	1.335442
C13	H41	1.086567
C13	C14	1.460341
C14	C15	1.496508
C14	C16	1.347800
C15	H44	1.091614
C15	H42	1.082615
C15	H43	1.091671
C16	C17	1.467650
C16	H45	1.083603
C18	H47	1.092329
C18	C19	1.456842
C18	H46	1.090651
C19	C20	1.198928
C20	H48	1.063275

Total SCF energy

	Value	Units
Total Energy	-853.22882803	Eh
Nuclear Repulsion	1443.37493237	Eh
Electronic Energy	-2296.60376040	Eh
One Electron Energy	-4020.76398252	Eh
Two Electron Energy	1724.16022212	Eh
Potential Energy	-1702.41768144	Eh
Kinetic Energy	849.18885341	Eh
Virial Ratio	2.00475745
Dispersion correction	-0.019455508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.44202	41.51367	-0.92835
y	28.11119	-28.08111	0.03008
z	-8.57918	8.83168	0.25250
μ [Debye]			2.44659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22882803	Eh
Final Single Point Energy	-853.24828354
Nuclear Repulsion	1443.37493237	Eh
Dispersion correction	-0.019455508	Eh

Report data

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