B3_sp

Title:	B3_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292030
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
B3_sp
C	-1.415603	0.932492	-1.987749
N	-1.860710	0.322469	-0.740517
C	-2.992663	-0.575822	-0.965941
C	-0.885570	-0.069886	0.176127
N	0.103345	1.086956	0.339962
C	-0.242462	2.280920	0.819473
C	0.737149	3.236641	0.992032
C	2.051253	2.938839	0.657641
C	2.377547	1.689594	0.142353
C	1.361495	0.778125	-0.005709
C	1.363679	-0.578173	-0.519151
C	2.369401	-1.332713	-1.070776
C	2.056275	-2.625258	-1.475414
C	0.769283	-3.118577	-1.308291
C	-0.200147	-2.315037	-0.744703
N	0.125712	-1.075784	-0.379689
N	-1.380173	-0.569941	1.381297
C	-2.437153	0.189899	2.048709
C	-0.418541	-1.086083	2.348581
H	-0.913158	0.221983	-2.653259
H	-2.296481	1.304057	-2.506063
H	-0.763311	1.787164	-1.826113
H	-3.856610	0.025214	-1.244829
H	-2.795461	-1.278756	-1.781076
H	-3.246946	-1.143368	-0.076400
H	-1.287070	2.457151	1.029821
H	0.462001	4.206651	1.378558
H	2.824655	3.682458	0.791043
H	3.390675	1.437117	-0.136804
H	3.365201	-0.927334	-1.181178
H	2.821329	-3.248208	-1.917401
H	0.510238	-4.123962	-1.605025
H	-1.210745	-2.650022	-0.560660
H	-2.023150	0.924612	2.745901
H	-3.076652	0.708324	1.341354
H	-3.051635	-0.504597	2.619035
H	0.198906	-0.297701	2.792782
H	0.230550	-1.848347	1.925454
H	-0.979115	-1.559295	3.151283

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	1.458025
C1	H20	1.095526
C1	H21	1.087500
C1	H22	1.087233
N2	C3	1.462553
N2	C4	1.394660
C3	H24	1.094281
C3	H23	1.088773
C3	H25	1.085381
C4	N16	1.530834
C4	N5	1.530712
C4	N17	1.395393
N5	C10	1.340823
N5	C6	1.332315
C6	C7	1.379426
C6	H26	1.080051
C7	C8	1.388298
C7	H27	1.079828
C8	C9	1.390181
C8	H28	1.081164
C9	C10	1.372975
C9	H29	1.080787
C10	C11	1.450232
C11	C12	1.372989
C11	N16	1.341502
C12	C13	1.390127
C12	H30	1.080805
C13	C14	1.388396
C13	H31	1.081077
C14	C15	1.379530
C14	H32	1.079794
C15	N16	1.332354
C15	H33	1.080461
N17	C18	1.462875
N17	C19	1.458347
C18	H34	1.094202
C18	H36	1.088662
C18	H35	1.085391
C19	H37	1.095491
C19	H39	1.087430
C19	H38	1.086923

Solvation input


CPCM Dielectric	-0.22909683Eh
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	-797.40630645	Eh
Nuclear Repulsion	1570.84120025	Eh
Electronic Energy	-2368.24750671	Eh
One Electron Energy	-4162.27484777	Eh
Two Electron Energy	1794.02734106	Eh
Potential Energy	-1593.89720151	Eh
Kinetic Energy	796.49089505	Eh
Virial Ratio	2.00114931
DLPNO-CCSD(T) CCSD Energy	-800.74157938	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90160523
T1 diagnostic	0.011381797

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99021	12.71196	1.72175
y	-0.77704	0.91462	0.13758
z	2.14838	-2.49821	-0.34983
μ [Debye]			4.47944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.40630645	Eh
CPCM Dielectric	-0.22909683	Eh
Nuclear Repulsion	1570.84120025	Eh
DLPNO-CCSD(T) CCSD Energy	-800.74157938	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90160523

Report data

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