DIBipy_MeCN_sp

Title:	DIBipy_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292182
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
DIBipy_MeCN_sp
C	-1.916080	-1.495703	-1.632796
N	-2.102043	-0.197014	-0.991601
C	-3.224351	0.581338	-1.504694
C	-1.284200	0.264124	-0.081208
N	-0.650112	-0.714308	0.766631
C	-1.475659	-1.454938	1.542729
C	-0.964276	-2.314937	2.475560
C	0.415005	-2.408029	2.610839
C	1.241211	-1.657875	1.790621
C	0.705204	-0.803255	0.849201
C	1.525833	-0.061701	-0.119342
N	0.976270	0.088527	-1.320381
C	1.667290	0.710998	-2.258473
C	2.943289	1.217638	-2.034882
C	3.505931	1.070805	-0.778971
C	2.787019	0.414116	0.210178
N	-1.083125	1.521122	0.227854
C	-1.150603	2.578270	-0.776982
C	-0.617408	1.963267	1.539911
H	-2.761728	-2.141439	-1.403776
H	-0.993359	-1.971434	-1.321413
H	-1.869034	-1.337605	-2.709013
H	-2.994318	1.016330	-2.475662
H	-3.509228	1.359657	-0.803538
H	-4.064224	-0.101252	-1.617106
H	-2.537418	-1.308310	1.401600
H	-1.639095	-2.892874	3.088533
H	0.848162	-3.077933	3.340812
H	2.314154	-1.764300	1.854809
H	1.191584	0.811461	-3.225912
H	3.473459	1.720152	-2.831540
H	4.489833	1.464279	-0.563632
H	3.193950	0.299328	1.205430
H	-2.030343	3.202642	-0.633508
H	-1.147317	2.164713	-1.779775
H	-0.258758	3.192316	-0.661037
H	0.451703	2.175048	1.510544
H	-1.147189	2.880579	1.787293
H	-0.830524	1.237870	2.318711

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	1.460242
C1	H22	1.088784
C1	H20	1.088368
C1	H21	1.083833
N2	C3	1.458997
N2	C4	1.307796
C3	H23	1.088537
C3	H25	1.088096
C3	H24	1.085613
C4	N5	1.441606
C4	N17	1.309960
N5	C10	1.360739
N5	C6	1.353658
C6	C7	1.367949
C6	H26	1.081087
C7	C8	1.389022
C7	H27	1.079411
C8	C9	1.384957
C8	H28	1.081322
C9	C10	1.379837
C9	H29	1.080117
C10	C11	1.470173
C11	C16	1.387651
C11	N12	1.329317
N12	C13	1.320983
C13	C14	1.390989
C13	H30	1.082741
C14	C15	1.383994
C14	H31	1.080863
C15	C16	1.387981
C15	H32	1.081321
C16	H33	1.081340
N17	C19	1.460780
N17	C18	1.460072
C18	H36	1.088983
C18	H34	1.088287
C18	H35	1.084728
C19	H37	1.090281
C19	H38	1.087808
C19	H39	1.085426

Solvation input


CPCM Dielectric	-0.25098809Eh
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	-797.43664408	Eh
Nuclear Repulsion	1531.74795942	Eh
Electronic Energy	-2329.18460349	Eh
One Electron Energy	-4084.97909242	Eh
Two Electron Energy	1755.79448892	Eh
Potential Energy	-1593.91584172	Eh
Kinetic Energy	796.47919764	Eh
Virial Ratio	2.00120210
DLPNO-CCSD(T) CCSD Energy	-800.76466027	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.92451736
T1 diagnostic	0.012023536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-9.22833	7.53565	-1.69268
y	6.50467	-6.86421	-0.35954
z	-3.30793	4.82504	1.51712
μ [Debye]			5.84950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.43664408	Eh
Final Single Point Energy	-800.92451736
CPCM Dielectric	-0.25098809	Eh
Nuclear Repulsion	1531.74795942	Eh
DLPNO-CCSD(T) CCSD Energy	-800.76466027	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.92451736

Report data

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