terbacil_CONF5_gas

Title:	terbacil_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402635
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H13ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
terbacil_CONF5_gas
Cl	2.888375	-1.194616	-0.582287
O	0.141357	-1.950909	-0.547293
O	-1.562962	2.130681	0.736171
N	-0.849329	0.033690	0.083634
N	0.620827	1.828813	0.459848
C	-2.290381	-0.460129	0.066100
C	-2.460134	-1.931477	-0.338135
C	-2.875372	-0.337184	1.477874
C	-3.081462	0.354571	-0.964071
C	0.247127	-0.793069	-0.238194
C	-0.675321	1.364197	0.442777
C	1.743917	1.114749	0.162112
C	1.574506	-0.169735	-0.181529
C	3.032942	1.853353	0.256660
H	-1.988749	-2.630766	0.345573
H	-3.534905	-2.118500	-0.305027
H	-2.125273	-2.148556	-1.347894
H	-2.953094	0.685258	1.830512
H	-2.277510	-0.911283	2.187449
H	-3.878319	-0.765050	1.479711
H	-2.632739	0.252845	-1.953514
H	-4.093274	-0.047129	-1.025457
H	-3.160419	1.408096	-0.720312
H	0.698871	2.797807	0.725078
H	3.182449	2.232354	1.269279
H	3.034587	2.707964	-0.422340
H	3.876009	1.219033	0.004763

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.713838
O2	C10	1.203047
O3	C11	1.208919
N4	C10	1.410432
N4	C11	1.389069
N4	C6	1.523416
N5	H24	1.007664
N5	C11	1.377011
N5	C12	1.363769
C6	C8	1.533113
C6	C9	1.533231
C6	C7	1.535281
C7	H15	1.085664
C7	H17	1.085757
C7	H16	1.091424
C8	H18	1.084335
C8	H19	1.091112
C8	H20	1.090401
C9	H23	1.084236
C9	H21	1.091191
C9	H22	1.090364
C10	C13	1.467546
C12	C13	1.340406
C12	C14	1.488644
C14	H27	1.084701
C14	H26	1.091514
C14	H25	1.091509

Total SCF energy

	Value	Units
Total Energy	-1071.04890224	Eh
Nuclear Repulsion	1072.18172744	Eh
Electronic Energy	-2143.23062968	Eh
One Electron Energy	-3595.63336297	Eh
Two Electron Energy	1452.40273328	Eh
Potential Energy	-2138.82064005	Eh
Kinetic Energy	1067.77173781	Eh
Virial Ratio	2.00306916
Dispersion correction	-0.012154255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92299	19.54191	0.61892
y	4.06877	-2.80772	1.26105
z	2.71296	-2.42089	0.29207
μ [Debye]			3.64694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.04890224	Eh
Final Single Point Energy	-1071.0610565
Nuclear Repulsion	1072.18172744	Eh
Dispersion correction	-0.012154255	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License