SP_constrA9

Title:	SP_constrA9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484649
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12N
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
SP_constrA9
C	-0.278894	-3.514779	0.051228
C	1.015978	-3.343406	-0.434300
C	1.639142	-2.113931	-0.298787
C	0.980371	-1.059952	0.327779
C	-0.317634	-1.231754	0.800327
C	-0.947368	-2.459216	0.670344
H	1.527790	-4.171950	-0.908111
H	2.651254	-1.984074	-0.666498
H	-0.838496	-0.413007	1.286574
H	-1.952665	-2.606464	1.045313
C	1.673026	0.290317	0.479895
H	1.597327	0.654188	1.503084
H	2.734708	0.168642	0.239755
H	1.257726	0.945385	-1.545586
C	0.349600	2.363670	-0.276412
C	-0.135082	3.082491	-1.409315
C	0.052016	2.843249	1.033589
C	-0.878059	4.224918	-1.240264
H	0.092697	2.712155	-2.403126
C	-0.691946	3.983635	1.189054
H	0.412845	2.308926	1.902948
C	-1.152496	4.668863	0.055633
H	-1.248772	4.776355	-2.095075
H	-0.924786	4.359229	2.177597
H	-1.740019	5.571284	0.190609
C	1.099029	1.223383	-0.504117
C	-0.935209	-4.790695	-0.088574
N	-1.462562	-5.804907	-0.203747

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	C6	1.394409
C1	C27	1.441616
C1	C2	1.393485
C2	C3	1.385029
C2	H7	1.083021
C3	C4	1.391918
C3	H8	1.084640
C4	C11	1.525168
C4	C5	1.391989
C5	C6	1.385685
C5	H9	1.085394
C6	H10	1.083008
C11	H12	1.088599
C11	C26	1.472537
C11	H13	1.095281
H14	C26	1.089553
C15	C17	1.426413
C15	C26	1.383383
C15	C16	1.426566
C16	C18	1.373220
C16	H19	1.084755
C17	H21	1.082351
C17	C20	1.370448
C18	C22	1.397051
C18	H23	1.082688
C20	H24	1.082822
C20	C22	1.402244
C22	H25	1.085249
C27	N28	1.148909

Total SCF energy

	Value	Units
Total Energy	-633.72441675919254	Eh
Nuclear Repulsion	904.10975825378955	Eh
Electronic Energy	-1537.83417486485837	Eh
One Electron Energy	-2630.67382360966303	Eh
Two Electron Energy	1092.83964874480466	Eh
Potential Energy	-1264.66849532819538	Eh
Kinetic Energy	630.94407856900284	Eh
Virial Ratio	2.00440663172003

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.297293330	-2.275681657	1.021611673
y	12.555933796	-7.252395935	5.303537861
z	0.563637117	-0.711039690	-0.147402573
μ [Debye]			13.733457560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.72441676	Eh
Dispersion correction	-0.06656034	Eh
Final Single Point Energy	-633.7909771	Eh
Nuclear Repulsion	904.10975825	Eh

Report data

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