Kinoprene_CONF217_gas

Title:	Kinoprene_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350433
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_CONF217_gas
O	3.851364	-2.521483	1.674300
O	3.712566	-2.214282	-0.535894
C	-3.650308	0.071701	0.129490
C	-2.874704	1.155897	0.883990
C	-3.053104	2.572251	0.340073
C	-2.367201	2.786756	-1.005655
C	-2.373239	4.230301	-1.510162
C	-3.069468	-1.322742	0.417695
C	-5.135840	0.107661	0.470376
C	-1.517253	4.353514	-2.766597
C	-3.785132	4.742912	-1.775498
C	-1.709234	-1.504124	-0.165707
C	-0.601141	-1.759023	0.534529
C	0.741745	-1.900129	-0.023385
C	0.896845	-1.755277	-1.504823
C	1.743433	-2.138744	0.846330
C	3.170636	-2.283478	0.535534
C	5.262549	-2.611853	1.569602
C	5.891804	-1.300961	1.475799
C	6.425744	-0.228536	1.426240
H	-3.547711	0.247838	-0.948016
H	-3.178839	1.126044	1.936117
H	-1.806552	0.917987	0.875461
H	-4.116753	2.817028	0.270406
H	-2.634064	3.279388	1.062757
H	-2.825550	2.149740	-1.770833
H	-1.328155	2.449163	-0.920640
H	-1.923685	4.859654	-0.732321
H	-3.739817	-2.076577	-0.010319
H	-3.050662	-1.500886	1.497513
H	-5.697763	-0.621414	-0.115399
H	-5.298896	-0.119483	1.526357
H	-5.572881	1.087291	0.274700
H	-0.492214	4.025757	-2.586112
H	-1.476125	5.383605	-3.123801
H	-1.920618	3.741435	-3.576757
H	-4.289998	4.122455	-2.520211
H	-4.401239	4.746676	-0.876109
H	-3.767016	5.764265	-2.158801
H	-1.647632	-1.391979	-1.244654
H	-0.683634	-1.861588	1.612962
H	1.920630	-1.879147	-1.833930
H	0.551097	-0.769497	-1.822118
H	0.276132	-2.490653	-2.019819
H	1.495959	-2.222739	1.897936
H	5.560054	-3.228993	0.718711
H	5.590231	-3.112094	2.481494
H	6.892460	0.724914	1.367994

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	1.417946
O1	C17	1.347897
O2	C17	1.202678
C3	C9	1.524566
C3	H21	1.096617
C3	C8	1.537826
C3	C4	1.531768
C4	H23	1.094359
C4	H22	1.095610
C4	C5	1.527655
C5	C6	1.525601
C5	H25	1.094490
C5	H24	1.093672
C6	H26	1.096071
C6	C7	1.529178
C6	H27	1.095816
C7	C11	1.525325
C7	H28	1.096914
C7	C10	1.525294
C8	C12	1.491138
C8	H29	1.095824
C8	H30	1.094576
C9	H32	1.092372
C9	H31	1.091073
C9	H33	1.090398
C10	H34	1.091194
C10	H35	1.091042
C10	H36	1.092567
C11	H39	1.091060
C11	H37	1.092911
C11	H38	1.090185
C12	H40	1.086507
C12	C13	1.335355
C13	H41	1.086436
C13	C14	1.461000
C14	C16	1.347858
C14	C15	1.496562
C15	H43	1.091778
C15	H42	1.082493
C15	H44	1.091459
C16	H45	1.083593
C16	C17	1.467805
C18	H46	1.092422
C18	H47	1.090488
C18	C19	1.457120
C19	C20	1.199018
C20	H48	1.063148

Total SCF energy

	Value	Units
Total Energy	-853.22945333	Eh
Nuclear Repulsion	1456.03753880	Eh
Electronic Energy	-2309.26699213	Eh
One Electron Energy	-4046.15216734	Eh
Two Electron Energy	1736.88517522	Eh
Potential Energy	-1702.41600099	Eh
Kinetic Energy	849.18654767	Eh
Virial Ratio	2.00476092
Dispersion correction	-0.019148715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.16942	38.34056	-0.82886
y	25.50415	-25.37249	0.13166
z	-10.62025	10.93862	0.31837
μ [Debye]			2.28154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22945333	Eh
Final Single Point Energy	-853.24860204
Nuclear Repulsion	1456.0375388	Eh
Dispersion correction	-0.019148715	Eh

Report data

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