Delta9_THC_Ag_Iso1_67

Title:	Delta9_THC_Ag_Iso1_67
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280839
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_67
O	-0.405592	1.580003	1.195068
O	-1.470326	-2.998856	0.849746
C	-2.650016	1.150686	0.469062
C	-2.494058	-0.360816	0.649228
C	-1.803172	1.933176	1.469134
C	-4.136708	1.480704	0.431285
C	-1.030074	-0.707297	0.795946
C	-4.765073	0.852804	-0.812281
C	-3.196406	-1.054327	-0.499147
C	-4.221464	-0.511182	-1.150101
C	-0.086058	0.305690	0.986210
C	-2.088526	1.610470	2.928290
C	-1.849006	3.429313	1.222524
C	-0.552276	-2.020669	0.861406
C	1.312352	0.022931	1.001232
C	-4.911360	-1.221815	-2.275309
C	1.754899	-1.324214	1.016663
C	0.810307	-2.325849	0.957753
C	3.221017	-1.645781	1.175067
C	3.867781	-2.443084	0.030975
C	3.877439	-1.725595	-1.324271
C	2.736276	-2.125535	-2.264781
C	2.520989	-1.150505	-3.418165
H	-2.236194	1.401867	-0.516932
H	-2.995254	-0.658312	1.578975
H	-4.619190	1.090593	1.331293
H	-4.306878	2.557212	0.420582
H	-5.849333	0.786263	-0.693604
H	-4.608805	1.505327	-1.678746
H	-2.868047	-2.048917	-0.768520
H	-3.127407	1.839535	3.165179
H	-1.452393	2.212250	3.576104
H	-1.912658	0.560295	3.159895
H	-1.066709	3.923550	1.797242
H	-2.806929	3.840373	1.535897
H	-1.701753	3.657703	0.166526
H	1.971201	0.807048	1.361523
H	-4.444944	-2.180861	-2.495193
H	-5.961291	-1.400288	-2.032610
H	-4.897595	-0.614841	-3.183905
H	1.116014	-3.365148	1.005350
H	3.339724	-2.212263	2.101249
H	3.776489	-0.715560	1.313116
H	4.891962	-2.658001	0.336037
H	3.378035	-3.414964	-0.071666
H	-1.056045	-3.858179	0.946662
H	4.825545	-1.904030	-1.834315
H	3.864053	-0.637164	-1.149502
H	2.954517	-3.110122	-2.683667
H	1.805241	-2.256721	-1.702921
H	2.280229	-0.106365	-3.097825
H	1.709647	-1.458295	-4.075260
H	3.423464	-1.025911	-4.017482
Ag	1.552904	0.360242	-1.220320

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C5	1.467335
O1	C11	1.330262
O2	C14	1.341567
O2	H46	0.958883
C3	C4	1.530170
C3	C5	1.526296
C3	C6	1.523349
C3	H24	1.098419
C4	C9	1.514271
C4	C7	1.511564
C4	H25	1.097329
C5	C12	1.521415
C5	C13	1.517018
C6	C8	1.528253
C6	H26	1.093156
C6	H27	1.089927
C7	C14	1.399115
C7	C11	1.397680
C8	C10	1.506682
C8	H29	1.095887
C8	H28	1.092763
C9	C10	1.330222
C9	H30	1.081476
C10	C16	1.499016
C11	C15	1.426790
C12	H31	1.089890
C12	H33	1.089696
C12	H32	1.089251
C13	H36	1.090402
C13	H34	1.089293
C13	H35	1.088480
C14	C18	1.399661
C15	Ag54	2.259853
C15	C17	1.418057
C15	H37	1.085694
C16	H40	1.092773
C16	H39	1.092296
C16	H38	1.088881
C17	C19	1.509304
C17	C18	1.378041
C18	H41	1.084373
C19	C20	1.537186
C19	H43	1.092208
C19	H42	1.092157
C20	C21	1.533485
C20	H45	1.093132
C20	H44	1.090045
C21	C22	1.531915
C21	H48	1.102454
C21	H47	1.091279
C22	C23	1.525558
C22	H50	1.095318
C22	H49	1.092019
C23	H51	1.118397
C23	H53	1.090489
C23	H52	1.088478

Total SCF energy

	Value	Units
Total Energy	-1108.70991808	Eh
Nuclear Repulsion	2472.61890381	Eh
Electronic Energy	-3581.32882189	Eh
One Electron Energy	-6468.19841775	Eh
Two Electron Energy	2886.86959586	Eh
Potential Energy	-2127.44057316	Eh
Kinetic Energy	1018.73065508	Eh
Virial Ratio	2.08832488
DLPNO-CCSD(T) CCSD Energy	-1113.43879176	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63250757
T1 diagnostic	0.010141440

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-121.84553	123.50647	1.66094
y	-40.44324	39.92815	-0.51509
z	67.67148	-68.40913	-0.73765
μ [Debye]			4.80135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70991808	Eh
Nuclear Repulsion	2472.61890381	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43879176	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63250757

Report data

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