DIBipy_sp

Title:	DIBipy_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292094
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_sp
C	-0.573910	-0.014361	2.521225
N	-1.204245	-0.601033	1.341053
C	-1.582449	-2.003631	1.495481
C	-1.301380	0.016898	0.190453
N	-2.199175	-0.191033	-0.738204
C	-1.962673	0.130405	-2.143132
C	-3.488299	-0.816981	-0.461538
N	-0.425975	1.147598	-0.007050
C	-1.026012	2.360902	-0.025402
C	-0.278734	3.505576	-0.068927
C	1.106042	3.396546	-0.094658
C	1.698921	2.145350	-0.103183
C	0.926023	1.001564	-0.064614
C	1.488905	-0.351040	-0.176053
N	0.713885	-1.228785	-0.805394
C	1.167070	-2.455858	-0.988765
C	2.420555	-2.863790	-0.544698
C	3.217756	-1.951769	0.124310
C	2.748792	-0.659815	0.317333
H	0.438591	-0.399904	2.643780
H	-0.555896	1.070298	2.482047
H	-1.162255	-0.304354	3.389006
H	-0.766235	-2.503686	2.014694
H	-1.713018	-2.482660	0.531027
H	-2.490168	-2.100569	2.087726
H	-0.941468	0.447928	-2.320552
H	-2.141611	-0.768774	-2.730357
H	-2.653655	0.908222	-2.463313
H	-4.236979	-0.282077	-1.042739
H	-3.496141	-1.863373	-0.761327
H	-3.746144	-0.726867	0.589363
H	-2.106003	2.371854	0.022537
H	-0.777617	4.462861	-0.074974
H	1.722933	4.284022	-0.128789
H	2.772322	2.052346	-0.179448
H	0.513443	-3.142386	-1.511989
H	2.753567	-3.877054	-0.719598
H	4.192075	-2.236853	0.496540
H	3.343930	0.066938	0.853138

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	1.460929
C1	H20	1.090331
C1	H22	1.087791
C1	H21	1.085516
N2	C3	1.460879
N2	C4	1.309639
C3	H23	1.088964
C3	H25	1.088166
C3	H24	1.084753
C4	N8	1.443546
C4	N5	1.308310
N5	C6	1.460506
N5	C7	1.459519
C6	H27	1.088749
C6	H28	1.088564
C6	H26	1.084047
C7	H30	1.088518
C7	H29	1.088319
C7	H31	1.085817
N8	C13	1.361080
N8	C9	1.353694
C9	C10	1.367698
C9	H32	1.081110
C10	C11	1.389300
C10	H33	1.079498
C11	C12	1.384583
C11	H34	1.081357
C12	C13	1.380980
C12	H35	1.080118
C13	C14	1.469283
C14	C19	1.387835
C14	N15	1.329347
N15	C16	1.320875
C16	C17	1.390981
C16	H36	1.082734
C17	C18	1.383793
C17	H37	1.080829
C18	C19	1.387923
C18	H38	1.081261
C19	H39	1.081409

Solvation input


CPCM Dielectric	-0.22851241Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-797.41539178	Eh
Nuclear Repulsion	1530.39173802	Eh
Electronic Energy	-2327.80712981	Eh
One Electron Energy	-4082.41380581	Eh
Two Electron Energy	1754.60667600	Eh
Potential Energy	-1593.88639525	Eh
Kinetic Energy	796.47100347	Eh
Virial Ratio	2.00118572
DLPNO-CCSD(T) CCSD Energy	-800.74362344	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90353473
T1 diagnostic	0.011978910

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38430	9.09315	-1.29115
y	-4.71828	6.31680	1.59852
z	2.97921	-2.23516	0.74404
μ [Debye]			5.55483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.41539178	Eh
Final Single Point Energy	-800.90353473
CPCM Dielectric	-0.22851241	Eh
Nuclear Repulsion	1530.39173802	Eh
DLPNO-CCSD(T) CCSD Energy	-800.74362344	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90353473

Report data

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