3-BrQ_ACN_2b_Ehigh

Title:	3-BrQ_ACN_2b_Ehigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/216806
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H13BrN3
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

30
3-BrQ_ACN_2b_Ehigh
Br	-2.836266	-0.764645	-1.468038
N	0.931211	0.391890	-0.504542
C	-0.450569	2.166190	0.271356
C	0.832153	1.611357	0.103866
C	-0.561712	3.426691	0.903007
C	-1.565748	1.440533	-0.197756
C	1.980936	2.284540	0.549622
C	0.558073	4.076170	1.332842
C	1.834304	3.501109	1.154182
C	-1.396390	0.227076	-0.806442
C	-0.103803	-0.280924	-0.955626
H	-2.558790	1.854996	-0.075011
H	-1.543348	3.862065	1.038021
H	2.955653	1.836389	0.408378
H	0.473222	5.040134	1.815809
H	2.709259	4.033785	1.502250
H	0.096988	-1.224803	-1.439756
H	1.870201	-0.020040	-0.636600
C	4.477461	-1.398278	-0.932775
N	3.478435	-0.851179	-0.818460
C	5.744296	-2.092967	-1.077559
H	5.570624	-3.167294	-1.105858
H	6.229017	-1.782239	-2.001409
H	6.390388	-1.856018	-0.234045
C	-0.156599	0.582312	-4.869150
N	0.109990	0.404520	-3.768392
C	-0.494503	0.807126	-6.265725
H	-1.547981	0.587744	-6.429949
H	-0.300611	1.845051	-6.530163
H	0.107613	0.159032	-6.899952

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C10	1.869348
N2	C4	1.366409
N2	C11	1.314309
N2	H18	1.033841
C3	C5	1.414284
C3	C6	1.410769
C3	C4	1.407575
C4	C7	1.404128
C5	C8	1.364001
C5	H13	1.082307
C6	C10	1.368086
C6	H12	1.083041
C7	C9	1.366394
C7	H14	1.082064
C8	C9	1.411163
C8	H15	1.081519
C9	H16	1.081869
C10	C11	1.396818
C11	H17	1.079633
C19	C21	1.452042
C19	N20	1.144744
C21	H22	1.088642
C21	H24	1.088621
C21	H23	1.088579
C25	C27	1.454353
C25	N26	1.146450
C27	H28	1.088537
C27	H30	1.088491
C27	H29	1.088490

Total SCF energy

	Value	Units
Total Energy	-3235.69078104	Eh
Nuclear Repulsion	1374.61516067	Eh
Electronic Energy	-4610.30594171	Eh
One Electron Energy	-7197.21149025	Eh
Two Electron Energy	2586.90554854	Eh
Potential Energy	-6470.67996375	Eh
Kinetic Energy	3234.98918271	Eh
Virial Ratio	2.00021688
DLPNO-CCSD(T) CCSD Energy	-3238.6313514	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3238.77266033
T1 diagnostic	0.011979758

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	45.69025	-42.75283	2.93743
y	16.11179	-15.85504	0.25675
z	-2.30432	1.77759	-0.52673
μ [Debye]			7.61346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3235.69078104	Eh
Nuclear Repulsion	1374.61516067	Eh
DLPNO-CCSD(T) CCSD Energy	-3238.6313514	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3238.77266033

Report data

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