Kinoprene_CONF64_gas

Title:	Kinoprene_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350331
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_CONF64_gas
O	3.744218	-0.377810	0.806068
O	3.345910	-1.712281	-0.944918
C	-4.290473	-0.418202	-0.016076
C	-3.665923	0.869458	-0.563858
C	-3.137898	1.845221	0.481931
C	-2.697726	3.186304	-0.102405
C	-1.604020	3.130170	-1.172331
C	-3.312178	-1.232391	0.845129
C	-5.581113	-0.160410	0.754159
C	-1.289825	4.537677	-1.668608
C	-0.339493	2.442458	-0.669368
C	-2.038839	-1.555759	0.139575
C	-0.828055	-1.187924	0.566542
C	0.439474	-1.458040	-0.106954
C	0.398429	-2.239858	-1.381890
C	1.550362	-0.960451	0.471149
C	2.934049	-1.091553	-0.000819
C	5.134486	-0.430657	0.532257
C	5.757389	-1.627339	1.081999
C	6.295951	-2.590221	1.551417
H	-4.547373	-1.034794	-0.886149
H	-2.853722	0.599329	-1.245360
H	-4.414080	1.378497	-1.181658
H	-3.909331	2.043626	1.231420
H	-2.304489	1.392358	1.026039
H	-2.349740	3.827606	0.715220
H	-3.573861	3.690552	-0.524771
H	-1.983060	2.557791	-2.026452
H	-3.807517	-2.166553	1.133273
H	-3.099505	-0.701629	1.777504
H	-5.403389	0.411701	1.666155
H	-6.296875	0.398185	0.149337
H	-6.058744	-1.096336	1.048294
H	-0.894942	5.159017	-0.861346
H	-2.179993	5.033466	-2.059375
H	-0.544272	4.521896	-2.464985
H	0.056225	2.948107	0.215217
H	-0.512327	1.399025	-0.404547
H	0.443486	2.453311	-1.429111
H	-2.137835	-2.114799	-0.787119
H	-0.760399	-0.627135	1.495107
H	-0.224444	-1.724138	-2.115212
H	-0.057061	-3.216550	-1.208663
H	1.380020	-2.392702	-1.812379
H	1.436193	-0.396011	1.388968
H	5.559489	0.454531	1.006744
H	5.331630	-0.368009	-0.540314
H	6.763459	-3.454362	1.957660

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	1.417960
O1	C17	1.347913
O2	C17	1.202604
C3	C4	1.532382
C3	C9	1.524949
C3	H21	1.096909
C3	C8	1.536762
C4	H23	1.095690
C4	C5	1.524663
C4	H22	1.094114
C5	C6	1.527646
C5	H24	1.093713
C5	H25	1.093485
C6	H27	1.095569
C6	H26	1.095844
C6	C7	1.531041
C7	H28	1.095816
C7	C10	1.525151
C7	C11	1.524778
C8	H29	1.095923
C8	H30	1.093737
C8	C12	1.491230
C9	H31	1.091162
C9	H33	1.091148
C9	H32	1.090941
C10	H34	1.092551
C10	H35	1.091286
C10	H36	1.091015
C11	H37	1.093053
C11	H39	1.091047
C11	H38	1.090300
C12	H40	1.086779
C12	C13	1.335515
C13	C14	1.460544
C13	H41	1.086874
C14	C16	1.347542
C14	C15	1.496124
C15	H44	1.082683
C15	H42	1.091650
C15	H43	1.091515
C16	H45	1.083521
C16	C17	1.467832
C18	H46	1.090561
C18	H47	1.092337
C18	C19	1.456802
C19	C20	1.198976
C20	H48	1.063173

Total SCF energy

	Value	Units
Total Energy	-853.22888280	Eh
Nuclear Repulsion	1516.62476434	Eh
Electronic Energy	-2369.85364714	Eh
One Electron Energy	-4167.34480403	Eh
Two Electron Energy	1797.49115689	Eh
Potential Energy	-1702.41936447	Eh
Kinetic Energy	849.19048167	Eh
Virial Ratio	2.00475559
Dispersion correction	-0.021870316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63199	33.78209	-0.84990
y	17.92395	-17.67578	0.24817
z	-4.62787	4.87158	0.24371
μ [Debye]			2.33419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2288828	Eh
Final Single Point Energy	-853.25075312
Nuclear Repulsion	1516.62476434	Eh
Dispersion correction	-0.021870316	Eh

Report data

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