Kinoprene_CONF396_water

Title:	Kinoprene_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349953
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_CONF396_water
O	4.306654	-2.814492	-0.451691
O	4.374128	-1.353588	1.237362
C	-3.120562	-0.161213	-0.429079
C	-3.134111	1.303873	0.009144
C	-3.689956	2.273147	-1.028940
C	-3.561401	3.726885	-0.588609
C	-3.984399	4.757280	-1.636689
C	-2.493205	-1.070497	0.643604
C	-4.517463	-0.675495	-0.758286
C	-5.455439	4.626795	-2.016368
C	-3.689691	6.168386	-1.140136
C	-1.073692	-0.742297	0.962363
C	-0.035588	-1.471790	0.538604
C	1.367863	-1.191563	0.824851
C	1.679762	-0.007786	1.682010
C	2.274702	-2.032095	0.278660
C	3.724480	-1.991189	0.439025
C	5.724916	-2.933081	-0.396723
C	6.158908	-3.710280	0.757806
C	6.522968	-4.374696	1.689488
H	-2.502034	-0.242868	-1.330984
H	-3.712592	1.392079	0.936715
H	-2.114755	1.616574	0.257244
H	-3.156473	2.132811	-1.976080
H	-4.738077	2.041011	-1.231251
H	-2.519380	3.919618	-0.310701
H	-4.150539	3.884061	0.322935
H	-3.383961	4.583592	-2.537920
H	-2.559944	-2.107723	0.305975
H	-3.093360	-0.991657	1.556636
H	-4.492392	-1.732836	-1.028167
H	-5.185469	-0.570072	0.100299
H	-4.966180	-0.139943	-1.594821
H	-5.684162	3.659855	-2.465896
H	-5.744303	5.393717	-2.737586
H	-6.096558	4.744028	-1.138776
H	-4.267959	6.396156	-0.241175
H	-2.633904	6.294003	-0.892353
H	-3.943442	6.918008	-1.891934
H	-0.900088	0.145008	1.562179
H	-0.231289	-2.356659	-0.060943
H	2.740399	0.190595	1.774116
H	1.272948	-0.152481	2.684983
H	1.201175	0.884673	1.276087
H	1.907511	-2.829761	-0.356627
H	6.207891	-1.953744	-0.405037
H	6.009212	-3.447534	-1.314329
H	6.843834	-4.966734	2.517992

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	1.424272
O1	C17	1.345410
O2	C17	1.210752
C3	C4	1.529281
C3	C9	1.524531
C3	H21	1.096666
C3	C8	1.539813
C4	H22	1.096726
C4	C5	1.525147
C4	H23	1.094725
C5	H24	1.096071
C5	H25	1.092417
C5	C6	1.524392
C6	H26	1.095530
C6	H27	1.096677
C6	C7	1.529416
C7	C11	1.524676
C7	H28	1.096773
C7	C10	1.524841
C8	C12	1.491422
C8	H30	1.095458
C8	H29	1.092834
C9	H31	1.091528
C9	H33	1.089933
C9	H32	1.092938
C10	H34	1.090579
C10	H35	1.091681
C10	H36	1.093135
C11	H38	1.091724
C11	H37	1.092888
C11	H39	1.091569
C12	C13	1.337681
C12	H40	1.085001
C13	C14	1.459500
C13	H41	1.086623
C14	C15	1.494433
C14	C16	1.351731
C15	H43	1.091966
C15	H42	1.082954
C15	H44	1.091010
C16	C17	1.459194
C16	H45	1.083831
C18	H46	1.091987
C18	H47	1.089719
C18	C19	1.457849
C19	C20	1.200841
C20	H48	1.067653

Solvation input


CPCM Dielectric	-0.02656379Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23381029	Eh
Nuclear Repulsion	1413.21570369	Eh
Electronic Energy	-2266.44951398	Eh
One Electron Energy	-3960.84917009	Eh
Two Electron Energy	1694.39965611	Eh
Potential Energy	-1702.39214620	Eh
Kinetic Energy	849.15833591	Eh
Virial Ratio	2.00479943
Dispersion correction	-0.018205710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.76533	45.42971	-1.33563
y	30.97797	-30.93287	0.04509
z	-7.91387	7.26163	-0.65224
μ [Debye]			3.77981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23381029	Eh
Final Single Point Energy	-853.252016
CPCM Dielectric	-0.02656379	Eh
Nuclear Repulsion	1413.21570369	Eh
Dispersion correction	-0.018205710	Eh

Report data

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