D1-TS_MeCN_sp

Title:	D1-TS_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292045
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

49
D1-TS_MeCN_sp
C	-4.360320	1.184831	1.713660
N	-3.166510	0.848171	0.943850
C	-1.903370	1.160761	1.612870
C	-3.227200	0.292381	-0.243720
N	-2.135380	-0.525809	-0.621200
C	-1.758730	-1.549489	0.200140
C	-0.701730	-2.333179	-0.120640
C	0.057180	-2.050889	-1.275850
C	-0.416630	-1.053219	-2.150550
C	-1.485400	-0.294839	-1.796320
N	1.863980	-1.007499	-0.389690
C	2.854390	-1.657179	0.214890
C	3.932630	-1.031089	0.796080
C	4.022320	0.379001	0.761220
C	2.955440	1.049341	0.121480
C	1.925780	0.316941	-0.423380
N	5.061610	1.041921	1.303170
C	5.114690	2.486891	1.237010
C	6.135660	0.311061	1.941600
N	-4.210880	0.424391	-1.101370
C	-4.543720	-0.592609	-2.098240
C	-5.070080	1.604361	-1.130310
H	-4.172460	0.891181	2.744720
H	-5.222050	0.630711	1.355470
H	-4.563800	2.253671	1.685350
H	-1.065810	1.145691	0.922390
H	-1.724390	0.461491	2.428120
H	-1.984560	2.165871	2.022390
H	-2.366680	-1.716159	1.078020
H	-0.443200	-3.156929	0.527250
H	0.787170	-2.764949	-1.623500
H	0.076650	-0.856459	-3.090530
H	-1.858960	0.512711	-2.409950
H	2.783740	-2.739349	0.236310
H	4.691850	-1.638849	1.265770
H	2.923260	2.125951	0.042110
H	1.106290	0.830171	-0.919100
H	4.265490	2.948571	1.746030
H	5.129820	2.846141	0.205370
H	6.020950	2.835081	1.722710
H	6.625670	-0.377689	1.249500
H	5.782690	-0.263949	2.801050
H	6.884790	1.011661	2.297130
H	-4.280890	-0.242209	-3.095070
H	-4.045750	-1.535199	-1.894710
H	-5.618230	-0.760949	-2.055710
H	-5.217880	1.870801	-2.175140
H	-6.040280	1.399081	-0.681490
H	-4.595610	2.442421	-0.630040

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.459839
C1	H25	1.088405
C1	H23	1.088396
C1	H24	1.085324
N2	C3	1.463155
N2	C4	1.312596
C3	H27	1.088873
C3	H28	1.088368
C3	H26	1.085586
C4	N5	1.415626
C4	N20	1.311723
N5	C6	1.365425
N5	C10	1.362618
C6	C7	1.354370
C6	H29	1.080766
C7	C8	1.410724
C7	H30	1.079427
C8	C9	1.408879
C8	H31	1.078716
C9	C10	1.357530
C9	H32	1.079631
C10	H33	1.080845
N11	C12	1.329855
N11	C16	1.326309
C12	C13	1.375635
C12	H34	1.084685
C13	C14	1.413369
C13	H35	1.079998
C14	C15	1.413102
C14	N17	1.346587
C15	C16	1.376038
C15	H36	1.080011
C16	H37	1.086604
N17	C19	1.447526
N17	C18	1.447457
C18	H39	1.092507
C18	H38	1.092424
C18	H40	1.085563
C19	H42	1.092648
C19	H41	1.092469
C19	H43	1.085559
N20	C21	1.462471
N20	C22	1.459929
C21	H44	1.088820
C21	H46	1.088448
C21	H45	1.085299
C22	H48	1.088516
C22	H47	1.088350
C22	H49	1.085236

Solvation input


CPCM Dielectric	-0.24838664Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-931.72289056	Eh
Nuclear Repulsion	1828.62998586	Eh
Electronic Energy	-2760.35287641	Eh
One Electron Energy	-4856.17978972	Eh
Two Electron Energy	2095.82691330	Eh
Potential Energy	-1862.35721321	Eh
Kinetic Energy	930.63432265	Eh
Virial Ratio	2.00116971
DLPNO-CCSD(T) CCSD Energy	-935.67500494	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-935.85862911
T1 diagnostic	0.012936643

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75793	-0.49053	-6.24846
y	9.68486	-9.40168	0.28319
z	5.39941	-6.02432	-0.62491
μ [Debye]			15.97777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-931.72289056	Eh
CPCM Dielectric	-0.24838664	Eh
Nuclear Repulsion	1828.62998586	Eh
DLPNO-CCSD(T) CCSD Energy	-935.67500494	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-935.85862911

Report data

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