B3_MeCN_sp

Title:	B3_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292180
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_MeCN_sp
C	-1.417451	0.929856	-1.988320
N	-1.862150	0.321566	-0.740552
C	-2.994382	-0.575798	-0.963242
C	-0.885497	-0.070381	0.174843
N	0.102142	1.087329	0.339017
C	-0.244796	2.281840	0.816155
C	0.734873	3.237245	0.989764
C	2.049587	2.938679	0.658983
C	2.377226	1.689077	0.146062
C	1.361219	0.777831	-0.003250
C	1.364238	-0.578068	-0.516606
C	2.371460	-1.332292	-1.065839
C	2.058725	-2.623941	-1.472756
C	0.771052	-3.116844	-1.310604
C	-0.199887	-2.314022	-0.748797
N	0.125613	-1.075552	-0.381007
N	-1.380438	-0.570866	1.380239
C	-2.430951	0.194512	2.049869
C	-0.418984	-1.091175	2.344889
H	-0.917723	0.217450	-2.653744
H	-2.298393	1.303952	-2.504874
H	-0.761852	1.782058	-1.827237
H	-3.858118	0.026274	-1.240906
H	-2.798597	-1.279782	-1.777760
H	-3.246774	-1.142770	-0.072777
H	-1.289587	2.458782	1.024206
H	0.458804	4.207639	1.374256
H	2.822696	3.682259	0.793134
H	3.390615	1.435515	-0.130822
H	3.367484	-0.926598	-1.172215
H	2.824849	-3.246568	-1.912985
H	0.512213	-4.121426	-1.609696
H	-1.211077	-2.649151	-0.568917
H	-2.010859	0.927447	2.745332
H	-3.068794	0.716779	1.343767
H	-3.047660	-0.497030	2.621516
H	0.204411	-0.305746	2.785930
H	0.224275	-1.857420	1.920110
H	-0.980571	-1.560117	3.149473

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	1.457635
C1	H20	1.095463
C1	H21	1.087582
C1	H22	1.087201
N2	C3	1.461781
N2	C4	1.394784
C3	H24	1.094242
C3	H23	1.088865
C3	H25	1.085397
C4	N5	1.530580
C4	N16	1.530255
C4	N17	1.395862
N5	C10	1.340974
N5	C6	1.332247
C6	C7	1.379380
C6	H26	1.079899
C7	C8	1.388175
C7	H27	1.079682
C8	C9	1.389943
C8	H28	1.081020
C9	C10	1.372929
C9	H29	1.080701
C10	C11	1.449830
C11	C12	1.372956
C11	N16	1.341667
C12	C13	1.389871
C12	H30	1.080725
C13	C14	1.388290
C13	H31	1.080931
C14	C15	1.379447
C14	H32	1.079647
C15	N16	1.332302
C15	H33	1.080358
N17	C18	1.462117
N17	C19	1.457966
C18	H34	1.094230
C18	H36	1.088733
C18	H35	1.085443
C19	H37	1.095462
C19	H39	1.087493
C19	H38	1.086900

Solvation input


CPCM Dielectric	-0.25116105Eh
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	-797.42767746	Eh
Nuclear Repulsion	1571.08723815	Eh
Electronic Energy	-2368.51491560	Eh
One Electron Energy	-4162.65011861	Eh
Two Electron Energy	1794.13520300	Eh
Potential Energy	-1593.92393297	Eh
Kinetic Energy	796.49625551	Eh
Virial Ratio	2.00116940
DLPNO-CCSD(T) CCSD Energy	-800.76286407	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.92284758
T1 diagnostic	0.011378204

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97885	12.75240	1.77355
y	-0.77854	0.92119	0.14265
z	2.14776	-2.50805	-0.36029
μ [Debye]			4.61435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.42767746	Eh
Final Single Point Energy	-800.92284758
CPCM Dielectric	-0.25116105	Eh
Nuclear Repulsion	1571.08723815	Eh
DLPNO-CCSD(T) CCSD Energy	-800.76286407	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.92284758

Report data

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