12_MeCN_sp

Title:	12_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292196
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C22H21N3O4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

50
12_MeCN_sp
C	-5.469005	-3.519770	-1.865851
O	-5.611121	-2.777717	-0.668362
C	-4.632421	-1.942104	-0.305748
C	-3.463024	-1.737168	-1.038244
C	-2.501558	-0.859535	-0.565758
C	-2.683183	-0.164824	0.625201
C	-1.705709	0.821684	1.116922
N	-0.358625	0.619605	0.741091
C	0.227470	-0.654284	0.885765
C	1.400352	-0.938994	0.037654
C	2.324386	-1.883637	0.471561
C	3.439391	-2.198430	-0.285928
C	3.636620	-1.573858	-1.518364
O	4.683673	-1.800743	-2.318746
C	5.667327	-2.733312	-1.909415
C	2.695443	-0.645269	-1.976617
C	1.597721	-0.331330	-1.205249
O	-0.240898	-1.460124	1.654667
C	0.476977	1.758044	0.675371
N	0.063921	2.735960	-0.104492
C	0.851633	3.806925	-0.181938
C	0.387196	4.937628	-1.038183
C	2.061064	3.846941	0.501468
C	2.404439	2.756038	1.286738
C	3.686068	2.689205	2.047284
N	1.582488	1.710621	1.388449
O	-2.016994	1.788345	1.769672
C	-3.870204	-0.356237	1.337544
C	-4.827004	-1.239323	0.889274
H	-6.360317	-4.135710	-1.952249
H	-4.591196	-4.169477	-1.838509
H	-5.403459	-2.869363	-2.741293
H	-3.285904	-2.245586	-1.975657
H	-1.613324	-0.708353	-1.166247
H	2.187492	-2.372722	1.427122
H	4.141355	-2.925539	0.097790
H	6.414341	-2.757406	-2.698389
H	5.250843	-3.736066	-1.787169
H	6.148275	-2.431671	-0.975942
H	2.836067	-0.176505	-2.942150
H	0.881425	0.381514	-1.594260
H	0.169565	4.587462	-2.047367
H	1.129928	5.730050	-1.097069
H	-0.535735	5.359841	-0.637924
H	2.714970	4.704467	0.424086
H	4.246929	3.618640	1.978491
H	4.308084	1.882048	1.656889
H	3.496997	2.469925	3.098221
H	-4.038814	0.179436	2.262693
H	-5.735716	-1.395180	1.456738

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	O2	1.415916
C1	H32	1.092577
C1	H31	1.092436
C1	H30	1.086869
O2	C3	1.337008
C3	C29	1.399943
C3	C4	1.395005
C4	C5	1.384883
C4	H33	1.081020
C5	C6	1.390681
C5	H34	1.082775
C6	C7	1.473242
C6	C28	1.397530
C7	N8	1.413053
C7	O27	1.207234
N8	C19	1.413716
N8	C9	1.409692
C9	C10	1.475129
C9	O18	1.208287
C10	C17	1.397504
C10	C11	1.390850
C11	C12	1.384240
C11	H35	1.082146
C12	C13	1.395668
C12	H36	1.081055
C13	C16	1.399317
C13	O14	1.337314
O14	C15	1.415914
C15	H38	1.092666
C15	H39	1.092552
C15	H37	1.086780
C16	C17	1.377882
C16	H40	1.082483
C17	H41	1.082846
C19	N20	1.317240
C19	N26	1.316390
N20	C21	1.331711
C21	C22	1.492430
C21	C23	1.389737
C22	H44	1.090996
C22	H42	1.090152
C22	H43	1.087681
C23	C24	1.387308
C23	H45	1.081172
C24	C25	1.491801
C24	N26	1.333734
C25	H47	1.091245
C25	H48	1.090092
C25	H46	1.087726
C28	C29	1.377045
C28	H49	1.082255
C29	H50	1.082619

Solvation input


CPCM Dielectric	-0.04168107Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1308.63433420	Eh
Nuclear Repulsion	2691.07018887	Eh
Electronic Energy	-3999.70452307	Eh
One Electron Energy	-7138.67110984	Eh
Two Electron Energy	3138.96658676	Eh
Potential Energy	-2615.85518461	Eh
Kinetic Energy	1307.22085041	Eh
Virial Ratio	2.00108129
DLPNO-CCSD(T) CCSD Energy	-1313.77777892	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1314.02632347
T1 diagnostic	0.012912683

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55739	-8.72013	2.83726
y	-0.98286	0.67673	-0.30613
z	-10.35125	7.68812	-2.66313
μ [Debye]			9.92149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1308.6343342	Eh
Final Single Point Energy	-1314.02632347
CPCM Dielectric	-0.04168107	Eh
Nuclear Repulsion	2691.07018887	Eh
DLPNO-CCSD(T) CCSD Energy	-1313.77777892	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1314.02632347

Report data

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