exo_THC_1

Title:	exo_THC_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280561
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
exo_THC_1
O	-0.711520	2.012442	-0.590986
O	-0.039450	-1.838461	2.131263
C	-2.491475	0.421947	-0.677637
C	-1.841378	-0.476635	0.382176
C	-2.140921	1.895991	-0.459339
C	-3.979986	0.104362	-0.791360
C	-1.971736	-1.936433	-0.092991
C	-0.423952	-0.029523	0.660916
C	-4.184436	-1.359469	-1.193521
C	-3.421531	-2.289667	-0.291179
C	0.064638	1.167110	0.130525
C	-2.559067	2.433072	0.906220
C	-2.681929	2.783503	-1.568347
C	0.449492	-0.738081	1.489714
C	1.382186	1.573052	0.315994
C	2.249361	0.812616	1.079685
C	-3.990414	-3.321888	0.317825
C	1.764484	-0.340923	1.683243
C	3.689533	1.227518	1.241216
C	4.525281	0.999848	-0.022958
C	4.624267	-0.462046	-0.439038
C	5.464165	-0.672805	-1.693010
C	5.558112	-2.135929	-2.105412
H	-2.027286	0.169849	-1.640344
H	-2.418481	-0.394945	1.311884
H	-4.458575	0.749664	-1.529461
H	-4.473737	0.289481	0.167382
H	-1.514535	-2.620144	0.615097
H	-1.433065	-2.035732	-1.042552
H	-3.820458	-1.488162	-2.219474
H	-5.244967	-1.614529	-1.196729
H	-2.276575	3.482431	0.990044
H	-2.079768	1.888620	1.719083
H	-3.639307	2.357645	1.034124
H	-3.763005	2.892636	-1.492854
H	-2.436665	2.370788	-2.547555
H	-2.232420	3.773273	-1.492100
H	1.698358	2.505382	-0.134679
H	-3.423041	-3.972582	0.972338
H	-5.040055	-3.552859	0.178382
H	2.413967	-0.935606	2.318009
H	3.730057	2.285984	1.508536
H	4.135481	0.676884	2.073607
H	0.652761	-2.212815	2.675855
H	5.530113	1.399533	0.144081
H	4.095238	1.580860	-0.844607
H	5.050412	-1.045792	0.385427
H	3.619447	-0.862198	-0.605776
H	6.469406	-0.272267	-1.528320
H	5.035644	-0.087840	-2.512603
H	6.010895	-2.738587	-1.315045
H	4.568212	-2.550087	-2.307901
H	6.161445	-2.262042	-3.005293

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	1.440166
O1	C11	1.355576
O2	C14	1.364363
O2	H44	0.957015
C3	C4	1.534040
C3	C5	1.530800
C3	C6	1.526256
C3	H24	1.098103
C4	C7	1.540710
C4	C8	1.512184
C4	H25	1.097305
C5	C12	1.525796
C5	C13	1.519956
C6	C9	1.531775
C6	H27	1.094187
C6	H26	1.090988
C7	C10	1.505310
C7	H29	1.096218
C7	H28	1.085303
C8	C11	1.397128
C8	C14	1.397092
C9	C10	1.503833
C9	H30	1.096185
C9	H31	1.090776
C10	C17	1.326648
C11	C15	1.391086
C12	H34	1.090398
C12	H32	1.089946
C12	H33	1.089450
C13	H36	1.090567
C13	H37	1.089732
C13	H35	1.089190
C14	C18	1.387225
C15	C16	1.383286
C15	H38	1.082733
C16	C19	1.507425
C16	C18	1.389259
C17	H40	1.083761
C17	H39	1.083375
C18	H41	1.085543
C19	C20	1.532463
C19	H43	1.093134
C19	H42	1.092452
C20	C21	1.523173
C20	H46	1.094358
C20	H45	1.094229
C21	C22	1.523907
C21	H47	1.096404
C21	H48	1.094343
C22	C23	1.523034
C22	H49	1.094561
C22	H50	1.094325
C23	H51	1.092195
C23	H52	1.091985
C23	H53	1.090734

Total SCF energy

	Value	Units
Total Energy	-962.78060938	Eh
Nuclear Repulsion	2017.02460544	Eh
Electronic Energy	-2979.80521482	Eh
One Electron Energy	-5319.30247660	Eh
Two Electron Energy	2339.49726178	Eh
Potential Energy	-1924.91030666	Eh
Kinetic Energy	962.12969728	Eh
Virial Ratio	2.00067653
DLPNO-CCSD(T) CCSD Energy	-966.88208574	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05946738
T1 diagnostic	0.009818692

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51131	-8.39882	0.11249
y	-1.76116	1.79975	0.03860
z	-8.87533	9.13768	0.26235
μ [Debye]			0.73215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.78060938	Eh
Nuclear Repulsion	2017.02460544	Eh
DLPNO-CCSD(T) CCSD Energy	-966.88208574	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05946738

Report data

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