delta8_THC_28

Title:	delta8_THC_28
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280599
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
delta8_THC_28
O	-0.818604	-1.945518	0.715464
O	0.381871	2.516066	-0.436879
C	-2.658691	-0.550406	0.098991
C	-1.748035	0.636981	-0.225335
C	-1.964791	-1.890190	-0.155372
C	-4.004172	-0.368177	-0.592825
C	-2.361886	1.883300	0.421340
C	-0.326281	0.358346	0.206416
C	-3.832038	2.022619	0.119976
C	0.043830	-0.900062	0.685817
C	-1.494875	-2.081727	-1.595002
C	-2.821847	-3.064786	0.285687
C	-4.548314	1.013676	-0.364632
C	0.688103	1.314753	0.133694
C	1.324137	-1.159837	1.163314
C	-4.426758	3.372619	0.390032
C	2.295835	-0.175406	1.137425
C	1.969698	1.064888	0.602171
C	3.694746	-0.468136	1.617719
C	4.464686	-1.417785	0.689400
C	4.614582	-0.924295	-0.747412
C	5.454690	0.339363	-0.898884
C	5.591693	0.780011	-2.350303
H	-2.841900	-0.526793	1.180395
H	-1.759357	0.798825	-1.310604
H	-4.723944	-1.098426	-0.215114
H	-3.915325	-0.559222	-1.668574
H	-1.844015	2.778255	0.079482
H	-2.210938	1.845054	1.506953
H	-0.976662	-3.036491	-1.684249
H	-2.341092	-2.087628	-2.281901
H	-0.808276	-1.294832	-1.905443
H	-3.183449	-2.915689	1.303581
H	-3.677816	-3.193568	-0.375928
H	-2.229957	-3.979592	0.262773
H	-5.596920	1.172540	-0.597713
H	1.537926	-2.152981	1.537723
H	-3.942264	4.139902	-0.219161
H	-4.276645	3.658465	1.434637
H	-5.496128	3.392349	0.182182
H	2.721331	1.845754	0.541196
H	4.242550	0.469470	1.731023
H	3.646046	-0.916799	2.612575
H	3.954072	-2.384114	0.678339
H	5.454839	-1.598442	1.119120
H	1.163681	3.067980	-0.436863
H	5.067502	-1.720870	-1.345445
H	3.622044	-0.751257	-1.175601
H	6.446784	0.167842	-0.468929
H	5.010961	1.153127	-0.318899
H	6.061470	0.001543	-2.955124
H	4.613029	0.989028	-2.787692
H	6.197431	1.682547	-2.442025

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	C5	1.440542
O1	C10	1.355599
O2	C14	1.364729
O2	H46	0.956993
C3	C4	1.531133
C3	C5	1.530104
C3	C6	1.523856
C3	H24	1.097068
C4	C7	1.532421
C4	C8	1.511764
C4	H25	1.097329
C5	C11	1.526448
C5	C12	1.519458
C6	C13	1.502558
C6	H27	1.096188
C6	H26	1.092703
C7	C9	1.507175
C7	H29	1.096724
C7	H28	1.089037
C8	C10	1.396567
C8	C14	1.396058
C9	C16	1.499707
C9	C13	1.328857
C10	C15	1.390925
C11	H30	1.089993
C11	H31	1.089930
C11	H32	1.089493
C12	H33	1.090456
C12	H35	1.089830
C12	H34	1.089496
C13	H36	1.085882
C14	C18	1.387223
C15	C17	1.383464
C15	H37	1.082692
C16	H39	1.093362
C16	H38	1.092966
C16	H40	1.089561
C17	C19	1.507755
C17	C18	1.389673
C18	H41	1.085551
C19	C20	1.535063
C19	H43	1.092432
C19	H42	1.091802
C20	C21	1.526575
C20	H45	1.094394
C20	H44	1.092996
C21	C22	1.524978
C21	H48	1.094724
C21	H47	1.094217
C22	C23	1.523009
C22	H49	1.094775
C22	H50	1.093385
C23	H52	1.092145
C23	H51	1.092022
C23	H53	1.090827

Total SCF energy

	Value	Units
Total Energy	-962.78329310	Eh
Nuclear Repulsion	2026.46127345	Eh
Electronic Energy	-2989.24456656	Eh
One Electron Energy	-5338.30199749	Eh
Two Electron Energy	2349.05743093	Eh
Potential Energy	-1924.92610528	Eh
Kinetic Energy	962.14281218	Eh
Virial Ratio	2.00066568
DLPNO-CCSD(T) CCSD Energy	-966.88588424	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.06326217
T1 diagnostic	0.009747287

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07529	-8.82306	0.25223
y	-1.47251	1.74889	0.27638
z	-7.86407	7.61089	-0.25317
μ [Debye]			1.14833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.7832931	Eh
Final Single Point Energy	-967.06326217
Nuclear Repulsion	2026.46127345	Eh
DLPNO-CCSD(T) CCSD Energy	-966.88588424	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.06326217

Report data

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