DIBipy_gas_sp

Title:	DIBipy_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292156
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_gas_sp
C	-0.989075	-1.781538	1.620339
N	-1.405085	-0.423675	1.266741
C	-1.734093	0.418714	2.418846
C	-1.316027	0.068116	0.053187
N	-2.032300	1.043629	-0.451679
C	-3.316221	1.464794	0.111409
C	-1.573945	1.842434	-1.591013
N	-0.492228	-0.667964	-0.881483
C	-1.166956	-1.349143	-1.844221
C	-0.510882	-2.181426	-2.705692
C	0.870994	-2.312575	-2.580601
C	1.543636	-1.592149	-1.610524
C	0.860838	-0.752944	-0.743992
C	1.532674	0.107935	0.235247
N	0.890446	1.241057	0.510947
C	1.461116	2.107966	1.327816
C	2.698876	1.874332	1.921941
C	3.352127	0.684466	1.654680
C	2.762484	-0.226040	0.787201
H	-1.042018	-2.463146	0.776756
H	0.020379	-1.779220	2.033327
H	-1.669083	-2.155645	2.383061
H	-1.002601	0.211943	3.198828
H	-1.665206	1.471618	2.167246
H	-2.725822	0.193527	2.807350
H	-3.764563	0.673526	0.704884
H	-3.219972	2.368626	0.710902
H	-3.985486	1.680885	-0.719833
H	-0.525670	1.670392	-1.807895
H	-1.687410	2.895240	-1.337719
H	-2.180240	1.632387	-2.471183
H	-2.239100	-1.212104	-1.873052
H	-1.069630	-2.717915	-3.459022
H	1.420978	-2.958200	-3.252883
H	2.620975	-1.644682	-1.548370
H	0.926554	3.031059	1.513896
H	3.132810	2.615150	2.578814
H	4.308087	0.463504	2.109381
H	3.249372	-1.167818	0.573417

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	1.463519
C1	H21	1.090670
C1	H22	1.088169
C1	H20	1.085829
N2	C3	1.464654
N2	C4	1.312442
C3	H23	1.089131
C3	H25	1.088656
C3	H24	1.084737
C4	N8	1.447089
C4	N5	1.311321
N5	C7	1.465012
N5	C6	1.463865
C6	H28	1.088841
C6	H27	1.088838
C6	H26	1.085969
C7	H31	1.089226
C7	H30	1.088776
C7	H29	1.084212
N8	C13	1.362686
N8	C9	1.358723
C9	C10	1.365745
C9	H32	1.081251
C10	C11	1.393711
C10	H33	1.080521
C11	C12	1.382935
C11	H34	1.082256
C12	C13	1.386130
C12	H35	1.080408
C13	C14	1.466760
C14	C19	1.388749
C14	N15	1.331327
N15	C16	1.320784
C16	C17	1.392702
C16	H36	1.082813
C17	C18	1.383455
C17	H37	1.081014
C18	C19	1.388964
C18	H38	1.081405
C19	H39	1.081531

Total SCF energy

	Value	Units
Total Energy	-797.19033659	Eh
Nuclear Repulsion	1526.61849781	Eh
Electronic Energy	-2323.80883440	Eh
One Electron Energy	-4075.92233535	Eh
Two Electron Energy	1752.11350095	Eh
Potential Energy	-1593.58610004	Eh
Kinetic Energy	796.39576345	Eh
Virial Ratio	2.00099771
DLPNO-CCSD(T) CCSD Energy	-800.5195573	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.68008104
T1 diagnostic	0.011940007

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.42827	9.46451	-0.96376
y	2.64202	-3.52746	-0.88544
z	4.77579	-5.29883	-0.52305
μ [Debye]			3.58242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.19033659	Eh
Final Single Point Energy	-800.68008104
Nuclear Repulsion	1526.61849781	Eh
DLPNO-CCSD(T) CCSD Energy	-800.5195573	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.68008104

Report data

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