6_Bipy_sp

Title:	6_Bipy_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292090
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20FN4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

40
6_Bipy_sp
C	-1.041755	-2.503955	0.684856
N	-1.259548	-1.187402	1.258841
C	-1.376789	-0.066122	0.431445
N	-0.824311	1.100166	0.922786
C	-1.162475	2.355454	0.284365
C	-0.310704	1.226596	2.267666
F	-2.727714	0.171517	0.089083
N	-0.781301	-0.364697	-0.963756
C	-1.597138	-0.856599	-1.914322
C	-1.156924	-1.080308	-3.194955
C	0.155256	-0.776827	-3.514224
C	0.987232	-0.293947	-2.520046
C	0.515843	-0.103946	-1.233792
C	1.496315	0.310864	-0.195710
N	1.812663	-0.609663	0.703162
C	2.786833	-0.328962	1.559290
C	3.483533	0.870717	1.552954
C	3.149525	1.821750	0.601400
C	2.140838	1.536244	-0.304803
C	-2.225313	-1.226734	2.351720
H	-1.894727	-2.884085	0.111478
H	-0.871932	-3.193332	1.510058
H	-0.146085	-2.532834	0.070024
H	-2.028217	2.838241	0.745868
H	-1.371055	2.231302	-0.777245
H	-0.311061	3.031238	0.371487
H	0.541681	1.907439	2.251039
H	0.030734	0.268565	2.644779
H	-1.054373	1.634896	2.958755
H	-2.614685	-1.066906	-1.632763
H	-1.846772	-1.476586	-3.924796
H	0.531577	-0.926824	-4.516775
H	2.025821	-0.076442	-2.723301
H	3.027037	-1.099995	2.281841
H	4.269793	1.047934	2.273372
H	3.669678	2.769295	0.558755
H	1.857743	2.245935	-1.070768
H	-2.417619	-0.237142	2.759115
H	-1.816640	-1.837669	3.155654
H	-3.181947	-1.660097	2.044967

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	1.452654
C1	H21	1.095820
C1	H22	1.088595
C1	H23	1.086774
N2	C20	1.458984
N2	C3	1.398427
C3	N8	1.546072
C3	F7	1.413748
C3	N4	1.380897
N4	C5	1.448338
N4	C6	1.445157
C5	H24	1.093425
C5	H26	1.090495
C5	H25	1.089006
C6	H29	1.094238
C6	H27	1.091047
C6	H28	1.084720
N8	C13	1.350368
N8	C9	1.345784
C9	C10	1.372536
C9	H30	1.076525
C10	C11	1.384142
C10	H31	1.079627
C11	C12	1.383382
C11	H32	1.081307
C12	C13	1.383025
C12	H33	1.080411
C13	C14	1.486945
C14	C19	1.388837
C14	N15	1.324921
N15	C16	1.326935
C16	C17	1.387321
C16	H34	1.083637
C17	C18	1.386175
C17	H35	1.081024
C18	C19	1.385701
C18	H36	1.081767
C19	H37	1.081899
C20	H40	1.094098
C20	H39	1.089296
C20	H38	1.087311

Solvation input


CPCM Dielectric	-0.06696742Eh
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	-897.03117127	Eh
Nuclear Repulsion	1731.79634367	Eh
Electronic Energy	-2628.82751494	Eh
One Electron Energy	-4644.78162734	Eh
Two Electron Energy	2015.95411240	Eh
Potential Energy	-1793.14208494	Eh
Kinetic Energy	896.11091367	Eh
Virial Ratio	2.00102695
DLPNO-CCSD(T) CCSD Energy	-900.65764386	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-900.82684782
T1 diagnostic	0.011207886

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85705	1.11203	0.25498
y	0.75740	-0.65566	0.10174
z	8.45750	-10.38260	-1.92509
μ [Debye]			4.94271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-897.03117127	Eh
CPCM Dielectric	-0.06696742	Eh
Nuclear Repulsion	1731.79634367	Eh
DLPNO-CCSD(T) CCSD Energy	-900.65764386	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-900.82684782

Report data

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