CBG_337

Title:	CBG_337
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280489
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

55
CBG_337
O	0.345979	-3.319448	-0.678040
O	-0.692130	1.313883	-0.465548
C	4.464154	0.523601	0.721511
C	3.434398	-0.226496	1.572722
C	4.935456	-0.254619	-0.500093
C	2.151489	-0.515941	0.835077
C	5.954036	0.508596	-1.338131
C	-0.213812	-1.032636	-0.619401
C	-1.443627	-1.282353	-1.460876
C	1.830161	-1.806961	0.440768
C	1.277773	0.515204	0.521413
C	0.664401	-2.055968	-0.274397
C	0.113030	0.254517	-0.185328
C	-3.705895	-0.190986	-0.988695
C	-4.925738	-0.110004	-0.090001
C	-2.727585	-1.052607	-0.710619
C	-4.621712	0.427811	1.316260
C	6.428014	-0.273320	-2.556222
C	-3.711611	0.756459	-2.155329
C	-3.998689	1.790450	1.292070
C	-2.845026	2.174602	1.836476
C	-2.358311	3.589120	1.698237
C	-1.931093	1.283814	2.628336
H	4.035775	1.477326	0.398269
H	5.325152	0.771023	1.349746
H	3.870579	-1.165173	1.924047
H	3.209315	0.365720	2.462952
H	4.073496	-0.510772	-1.123863
H	5.371001	-1.207620	-0.177419
H	6.813461	0.772162	-0.713555
H	5.512015	1.456349	-1.660492
H	-1.418829	-2.314569	-1.808950
H	-1.395041	-0.652605	-2.350603
H	2.495720	-2.629142	0.684010
H	1.479904	1.534780	0.825892
H	-5.382336	-1.098269	0.000233
H	-5.674712	0.532010	-0.560840
H	-2.845818	-1.680841	0.169921
H	-3.982332	-0.282049	1.840610
H	-5.561041	0.466954	1.877284
H	6.900422	-1.212809	-2.261168
H	5.591732	-0.518514	-3.214124
H	7.154376	0.293722	-3.139815
H	-4.558230	0.539066	-2.810968
H	-2.805252	0.719883	-2.755622
H	-3.843926	1.783077	-1.802512
H	-4.571671	2.545979	0.756574
H	1.038969	-3.919217	-0.403485
H	-1.607511	1.018601	-0.527615
H	-1.407782	3.606028	1.159212
H	-2.179951	4.037633	2.679190
H	-3.071250	4.213476	1.160611
H	-0.902468	1.393236	2.280413
H	-2.191051	0.229688	2.564455
H	-1.945150	1.572150	3.682981

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	C12	1.364075
O1	H48	0.956733
O2	C13	1.359802
O2	H49	0.963829
C3	C4	1.532189
C3	C5	1.523177
C3	H24	1.094342
C3	H25	1.094173
C4	C6	1.507897
C4	H26	1.093068
C4	H27	1.092653
C5	C7	1.523913
C5	H29	1.096371
C5	H28	1.094385
C6	C10	1.387611
C6	C11	1.387453
C7	C18	1.523087
C7	H30	1.094611
C7	H31	1.094319
C8	C9	1.510921
C8	C13	1.397143
C8	C12	1.391939
C9	C16	1.504732
C9	H33	1.091127
C9	H32	1.089606
C10	C12	1.390130
C10	H34	1.085411
C11	C13	1.387107
C11	H35	1.083097
C14	C15	1.517309
C14	C19	1.502904
C14	C16	1.332969
C15	C17	1.535984
C15	H37	1.093084
C15	H36	1.092379
C16	H38	1.088121
C17	C20	1.498509
C17	H40	1.094815
C17	H39	1.089794
C18	H41	1.092184
C18	H42	1.091935
C18	H43	1.090742
C19	H46	1.093587
C19	H44	1.092651
C19	H45	1.087739
C20	C21	1.332250
C20	H47	1.088985
C21	C22	1.502286
C21	C23	1.501938
C22	H51	1.093273
C22	H50	1.092858
C22	H52	1.089561
C23	H55	1.093440
C23	H53	1.091372
C23	H54	1.087585

Total SCF energy

	Value	Units
Total Energy	-963.92426606	Eh
Nuclear Repulsion	1974.52582283	Eh
Electronic Energy	-2938.45008889	Eh
One Electron Energy	-5235.66525324	Eh
Two Electron Energy	2297.21516435	Eh
Potential Energy	-1927.20015906	Eh
Kinetic Energy	963.27589300	Eh
Virial Ratio	2.00067309
DLPNO-CCSD(T) CCSD Energy	-968.05842706	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23502279
T1 diagnostic	0.009688581

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.26544	-8.14737	0.11807
y	9.79546	-10.25314	-0.45768
z	-0.11633	0.33369	0.21736
μ [Debye]			1.32236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-963.92426606	Eh
Nuclear Repulsion	1974.52582283	Eh
DLPNO-CCSD(T) CCSD Energy	-968.05842706	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23502279

Report data

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