delta9_THC_141

Title:	delta9_THC_141
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280594
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta9_THC_141
O	-0.853635	1.647894	-0.829970
O	-0.220548	-2.615703	1.205150
C	-2.865283	0.570756	-0.131283
C	-2.110843	-0.576249	0.544041
C	-2.066124	1.872774	-0.084304
C	-4.282461	0.612509	0.425381
C	-0.658444	-0.566659	0.117013
C	-5.028903	-0.658139	0.019608
C	-2.863760	-1.860364	0.270192
C	-4.173101	-1.898559	0.043261
C	-0.130647	0.532186	-0.562900
C	-2.758825	2.993937	-0.841497
C	-1.702144	2.325291	1.326193
C	0.238167	-1.594021	0.425124
C	1.186822	0.553244	-1.015484
C	-4.894623	-3.185958	-0.226886
C	2.033052	-0.508250	-0.760075
C	1.550718	-1.581301	-0.017784
C	3.471600	-0.472806	-1.203585
C	4.407053	0.074189	-0.123474
C	5.862120	0.132193	-0.569335
C	6.802621	0.665916	0.504640
C	8.253645	0.731012	0.046463
H	-2.934955	0.322728	-1.197657
H	-2.133217	-0.412782	1.630333
H	-4.828765	1.485279	0.065171
H	-4.243433	0.689012	1.515917
H	-5.432902	-0.542476	-0.993254
H	-5.900170	-0.808182	0.664248
H	-2.302628	-2.784316	0.284042
H	-2.066583	3.825232	-0.973173
H	-3.077839	2.654032	-1.827324
H	-3.628764	3.357472	-0.295894
H	-1.072478	1.595183	1.833730
H	-1.156305	3.267692	1.281833
H	-2.601644	2.477064	1.924233
H	1.528513	1.426414	-1.556706
H	-5.404817	-3.150796	-1.193537
H	-5.663074	-3.369731	0.528880
H	-4.211826	-4.034607	-0.232540
H	2.205739	-2.412406	0.226150
H	3.794273	-1.479628	-1.483214
H	3.559175	0.143650	-2.101672
H	4.320457	-0.546183	0.774283
H	4.069151	1.073852	0.166535
H	0.492864	-3.235770	1.354587
H	6.190348	-0.868379	-0.872547
H	5.942255	0.759402	-1.464121
H	6.726567	0.034535	1.395261
H	6.469404	1.662007	0.811578
H	8.905970	1.113611	0.832413
H	8.620901	-0.257399	-0.237924
H	8.362384	1.383895	-0.822155

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	1.441082
O1	C11	1.356039
O2	C14	1.364806
O2	H46	0.956959
C3	C4	1.529988
C3	C5	1.528435
C3	C6	1.523158
C3	H24	1.097053
C4	C7	1.513905
C4	C9	1.513548
C4	H25	1.098750
C5	C13	1.525370
C5	C12	1.519928
C6	C8	1.528520
C6	H27	1.093913
C6	H26	1.090838
C7	C14	1.397969
C7	C11	1.395819
C8	C10	1.507182
C8	H28	1.096578
C8	H29	1.094157
C9	C10	1.329410
C9	H30	1.081087
C10	C16	1.500323
C11	C15	1.393198
C12	H32	1.090486
C12	H31	1.089766
C12	H33	1.089327
C13	H36	1.090774
C13	H35	1.089967
C13	H34	1.089555
C14	C18	1.385323
C15	C17	1.381343
C15	H37	1.082636
C16	H38	1.093594
C16	H39	1.093376
C16	H40	1.089242
C17	C19	1.505781
C17	C18	1.391072
C18	H41	1.085952
C19	C20	1.530005
C19	H42	1.093618
C19	H43	1.092816
C20	C21	1.522950
C20	H44	1.094682
C20	H45	1.094353
C21	C22	1.524082
C21	H47	1.095817
C21	H48	1.095653
C22	C23	1.523035
C22	H49	1.094364
C22	H50	1.094277
C23	H52	1.092112
C23	H53	1.092052
C23	H51	1.090700

Total SCF energy

	Value	Units
Total Energy	-968.85439430	Eh
Nuclear Repulsion	1965.15681921	Eh
Electronic Energy	-2934.01121351	Eh
One Electron Energy	-5218.41823199	Eh
Two Electron Energy	2284.40701848	Eh
Potential Energy	-1933.16062797	Eh
Kinetic Energy	964.30623367	Eh
Virial Ratio	2.00471651
Dispersion correction	-0.025307558	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55093	-13.59153	-0.04060
y	6.20717	-6.34606	-0.13889
z	1.45237	-1.09435	0.35801
μ [Debye]			0.98151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.8543943	Eh
Final Single Point Energy	-968.8832094
Nuclear Repulsion	1965.15681921	Eh
Zero point vibrational energy	0.47232813	Eh
Dispersion correction	-0.025307558	Eh


Total enthalpy	-968.38658621	Eh
Final Gibbs free energy	-968.45997024	Eh

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