6_Py_sp

Title:	6_Py_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292084
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H17FN3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

31
6_Py_sp
C	-1.578936	-1.278136	1.741821
N	-1.618413	-0.662114	0.424869
C	-1.686733	-1.656622	-0.634112
C	-0.769035	0.433239	0.199984
F	-0.742284	1.204268	1.338043
N	0.706481	-0.038127	0.076192
C	1.141619	-0.468195	-1.119319
C	2.378934	-1.053396	-1.250273
C	3.180121	-1.205525	-0.128750
C	2.712608	-0.755331	1.095726
C	1.467755	-0.173214	1.173749
N	-1.075939	1.175046	-0.940988
C	-0.275139	2.377157	-1.154491
C	-2.491384	1.446898	-1.174154
H	-1.703903	-0.547583	2.535092
H	-2.414876	-1.972485	1.806714
H	-0.662405	-1.853839	1.923938
H	-0.832621	-2.344817	-0.620825
H	-1.744650	-1.196162	-1.617069
H	-2.589349	-2.249042	-0.493287
H	0.483365	-0.312554	-1.960708
H	2.702295	-1.381459	-2.226986
H	4.155696	-1.664855	-0.208146
H	3.303123	-0.845435	1.995283
H	1.078678	0.195207	2.109133
H	-0.593227	3.207236	-0.517050
H	0.785253	2.206778	-0.981245
H	-0.387890	2.684193	-2.192525
H	-3.091683	0.544671	-1.125094
H	-2.897265	2.174728	-0.464922
H	-2.590615	1.860110	-2.176389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.454443
C1	H17	1.097556
C1	H16	1.088636
C1	H15	1.085635
N2	C3	1.454357
N2	C4	1.404213
C3	H18	1.096949
C3	H20	1.088811
C3	H19	1.087006
C4	N6	1.553917
C4	N12	1.395093
C4	F5	1.374911
N6	C7	1.342963
N6	C11	1.342542
C7	C8	1.374975
C7	H21	1.079564
C8	C9	1.386671
C8	H22	1.079887
C9	C10	1.385852
C9	H23	1.081219
C10	C11	1.376447
C10	H24	1.079828
C11	H25	1.077988
N12	C13	1.460115
N12	C14	1.460053
C13	H26	1.093866
C13	H28	1.088347
C13	H27	1.087876
C14	H30	1.094297
C14	H31	1.088607
C14	H29	1.084795

Solvation input


CPCM Dielectric	-0.06914155Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-651.43041187	Eh
Nuclear Repulsion	1018.21357570	Eh
Electronic Energy	-1669.64398758	Eh
One Electron Energy	-2893.28680254	Eh
Two Electron Energy	1223.64281497	Eh
Potential Energy	-1302.12175569	Eh
Kinetic Energy	650.69134382	Eh
Virial Ratio	2.00113582
DLPNO-CCSD(T) CCSD Energy	-654.05851276	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-654.17334158
T1 diagnostic	0.011199335

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89054	7.78464	1.89411
y	-2.51596	1.45781	-1.05815
z	-5.19562	4.65051	-0.54511
μ [Debye]			5.68617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-651.43041187	Eh
Final Single Point Energy	-654.17334158
CPCM Dielectric	-0.06914155	Eh
Nuclear Repulsion	1018.2135757	Eh
DLPNO-CCSD(T) CCSD Energy	-654.05851276	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-654.17334158

Report data

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