11b_MeCN_sp

Title:	11b_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292202
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C14H15N3O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

34
11b_MeCN_sp
C	6.205991	1.482609	-0.376519
O	5.676768	0.182050	-0.194545
C	4.348085	0.021533	-0.178778
C	3.426174	1.056492	-0.327096
C	2.067415	0.779031	-0.293666
C	1.597346	-0.518757	-0.118539
C	0.154904	-0.883174	-0.112810
N	-0.692184	0.147429	0.214392
C	-2.077261	0.173839	0.208096
N	-2.744808	-0.741389	-0.468726
C	-4.072859	-0.644949	-0.454370
C	-4.837601	-1.703227	-1.180562
C	-4.710842	0.386216	0.219981
C	-3.915532	1.304578	0.893182
C	-4.505482	2.437314	1.668486
N	-2.591318	1.191841	0.888117
O	-0.216647	-2.010545	-0.362476
C	2.534135	-1.548462	0.016073
C	3.885806	-1.287440	-0.002837
H	5.909313	2.158812	0.428969
H	7.287659	1.377637	-0.366380
H	5.903182	1.915798	-1.333008
H	3.744055	2.078941	-0.476732
H	1.385871	1.609077	-0.432860
H	-0.285524	0.972118	0.629908
H	-4.318122	-2.000991	-2.089788
H	-4.927368	-2.590569	-0.550184
H	-5.843356	-1.373026	-1.432502
H	-5.788547	0.474601	0.217002
H	-5.524464	2.650018	1.352327
H	-4.531470	2.185572	2.730699
H	-3.901463	3.337080	1.562859
H	2.194310	-2.566885	0.148071
H	4.602072	-2.090820	0.115169

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	1.415855
C1	H22	1.092802
C1	H20	1.092739
C1	H21	1.086797
O2	C3	1.338437
C3	C19	1.399310
C3	C4	1.393936
C4	C5	1.387202
C4	H23	1.081130
C5	C6	1.391362
C5	H24	1.082984
C6	C7	1.487774
C6	C18	1.398566
C7	N8	1.373594
C7	O17	1.212992
N8	C9	1.385343
N8	H25	1.009028
C9	N16	1.327784
C9	N10	1.319602
N10	C11	1.331625
C11	C12	1.494034
C11	C13	1.387470
C12	H27	1.092159
C12	H26	1.088675
C12	H28	1.088140
C13	C14	1.388923
C13	H29	1.081327
C14	C15	1.494064
C14	N16	1.329014
C15	H31	1.091946
C15	H32	1.088841
C15	H30	1.087899
C18	C19	1.376773
C18	H33	1.081707
C19	H34	1.082766

Solvation input


CPCM Dielectric	-0.03369056Eh
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	-852.32054303	Eh
Nuclear Repulsion	1315.36505286	Eh
Electronic Energy	-2167.68559589	Eh
One Electron Energy	-3773.51253359	Eh
Two Electron Energy	1605.82693770	Eh
Potential Energy	-1703.67102515	Eh
Kinetic Energy	851.35048212	Eh
Virial Ratio	2.00113944
DLPNO-CCSD(T) CCSD Energy	-855.69652637	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-855.85900376
T1 diagnostic	0.013050990

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79297	3.66248	-0.13049
y	7.61044	-4.88763	2.72281
z	0.46765	-0.04397	0.42368
μ [Debye]			7.01197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.32054303	Eh
CPCM Dielectric	-0.03369056	Eh
Nuclear Repulsion	1315.36505286	Eh
DLPNO-CCSD(T) CCSD Energy	-855.69652637	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-855.85900376

Report data

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