13b_MeCN_sp

Title:	13b_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292206
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H17N2O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

36
13b_MeCN_sp
C	5.680340	0.633414	-1.320216
O	5.172736	-0.633136	-0.932585
C	3.928533	-0.718555	-0.465913
C	3.487024	-2.002009	-0.114300
C	2.216704	-2.186293	0.376296
C	1.337089	-1.103598	0.502975
C	1.786329	0.172457	0.163699
C	3.070201	0.372147	-0.309833
C	0.015397	-1.344343	1.082549
N	-1.049466	-0.464199	0.650321
C	-2.035586	-0.141888	1.529002
C	-3.082409	0.637994	1.172457
C	-3.196701	1.132840	-0.159067
C	-2.169604	0.734217	-1.061694
C	-1.142541	-0.038050	-0.636910
N	-4.198175	1.908766	-0.536597
C	-4.256040	2.430748	-1.893664
C	-5.267749	2.242637	0.392529
O	-0.244838	-2.192192	1.890181
H	6.692738	0.460598	-1.674523
H	5.091781	1.073529	-2.128072
H	5.713048	1.329399	-0.479322
H	4.155265	-2.845078	-0.232811
H	1.891980	-3.182953	0.644954
H	1.152436	1.040726	0.293655
H	3.385561	1.378146	-0.547557
H	-1.931795	-0.519837	2.534966
H	-3.811609	0.873906	1.931895
H	-2.186640	1.012360	-2.103760
H	-0.375364	-0.368906	-1.320558
H	-5.064406	3.149929	-1.963939
H	-4.440384	1.635959	-2.617716
H	-3.330616	2.941830	-2.156702
H	-5.737789	1.343605	0.790563
H	-4.896959	2.845669	1.222094
H	-6.027172	2.812671	-0.131004

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.418474
C1	H21	1.092124
C1	H22	1.092047
C1	H20	1.086438
O2	C3	1.331586
C3	C4	1.402076
C3	C8	1.396684
C4	C5	1.374175
C4	H23	1.082292
C5	C6	1.400714
C5	H24	1.082106
C6	C9	1.463125
C6	C7	1.394719
C7	C8	1.382909
C7	H25	1.082867
C8	H26	1.080740
C9	N10	1.447552
C9	O19	1.199516
N10	C11	1.359558
N10	C15	1.359128
C11	C12	1.353211
C11	H27	1.079621
C12	C13	1.425093
C12	H28	1.078950
C13	C14	1.424277
C13	N16	1.321946
C14	C15	1.353402
C14	H29	1.078682
C15	H30	1.079537
N16	C18	1.455587
N16	C17	1.455144
C17	H32	1.090836
C17	H33	1.089405
C17	H31	1.084258
C18	H35	1.090555
C18	H34	1.089783
C18	H36	1.084320

Solvation input


CPCM Dielectric	-0.08337277Eh
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	-836.71574496	Eh
Nuclear Repulsion	1353.37557384	Eh
Electronic Energy	-2190.09131880	Eh
One Electron Energy	-3806.83812687	Eh
Two Electron Energy	1616.74680807	Eh
Potential Energy	-1672.44471297	Eh
Kinetic Energy	835.72896800	Eh
Virial Ratio	2.00118074
DLPNO-CCSD(T) CCSD Energy	-840.06851327	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-840.22820288
T1 diagnostic	0.012948672

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07477	5.62386	-3.45091
y	14.02134	-10.82036	3.20098
z	-7.43224	6.06157	-1.37067
μ [Debye]			12.46098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-836.71574496	Eh
Final Single Point Energy	-840.22820288
CPCM Dielectric	-0.08337277	Eh
Nuclear Repulsion	1353.37557384	Eh
DLPNO-CCSD(T) CCSD Energy	-840.06851327	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-840.22820288

Report data

Creative Commons License

This HTML file

Creative Commons License