clomeprop_CONF28_gas

Title:	clomeprop_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377917
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF28_gas
Cl	-0.749966	1.574859	-0.491528
Cl	-5.755397	-0.379088	0.226292
O	0.050371	-1.108209	0.313339
O	2.885311	-1.129043	-1.803713
N	2.435734	-0.103921	0.187495
C	0.701280	-1.395831	-0.927648
C	-1.292416	-0.934389	0.266155
C	2.135279	-0.861984	-0.890867
C	0.681948	-2.884203	-1.220624
C	-3.214993	0.526136	-0.132648
C	-1.838715	0.293548	-0.097852
C	-2.143806	-1.967645	0.622235
C	3.639905	0.527591	0.513681
C	-4.032407	-0.545603	0.227372
C	-3.511191	-1.772889	0.606438
C	-3.741757	1.868678	-0.534065
C	3.669211	1.238266	1.714714
C	4.786778	0.483989	-0.278037
C	4.817470	1.892445	2.121143
C	5.930636	1.145267	0.144559
C	5.960579	1.850259	1.336907
H	0.199059	-0.859556	-1.741946
H	1.173735	-3.447504	-0.427582
H	1.198365	-3.087192	-2.155910
H	-0.342865	-3.242587	-1.319049
H	1.682669	0.026165	0.844540
H	-1.726981	-2.918215	0.926658
H	-4.177717	-2.575899	0.886999
H	-3.395484	2.641980	0.152258
H	-4.826599	1.892444	-0.544715
H	-3.389420	2.142290	-1.528695
H	2.783253	1.279185	2.338579
H	4.791529	-0.056110	-1.210178
H	4.815840	2.436420	3.056473
H	6.814328	1.103460	-0.478697
H	6.860984	2.360016	1.651576

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	C11	1.726880
Cl2	C14	1.731018
O3	C6	1.430545
O3	C7	1.354812
O4	C8	1.211262
N5	C13	1.398296
N5	H26	1.007838
N5	C8	1.351961
C6	C8	1.530588
C6	H22	1.096767
C6	C9	1.517056
C7	C12	1.385379
C7	C11	1.392398
C9	H25	1.090123
C9	H23	1.089990
C9	H24	1.087498
C10	C14	1.395136
C10	C11	1.396227
C10	C16	1.497009
C12	H27	1.081665
C12	C15	1.381275
C13	C17	1.395850
C13	C18	1.394287
C14	C15	1.386214
C15	H28	1.080646
C16	H31	1.090089
C16	H30	1.085155
C16	H29	1.090385
C17	H32	1.084345
C17	C19	1.382618
C18	H33	1.077319
C18	C20	1.387187
C19	H34	1.082014
C19	C21	1.386904
C20	H35	1.082177
C20	C21	1.385498
C21	H36	1.081480

Total SCF energy

	Value	Units
Total Energy	-1744.44389661	Eh
Nuclear Repulsion	1864.76160724	Eh
Electronic Energy	-3609.20550384	Eh
One Electron Energy	-6097.09102694	Eh
Two Electron Energy	2487.88552310	Eh
Potential Energy	-3484.01726855	Eh
Kinetic Energy	1739.57337195	Eh
Virial Ratio	2.00279984
Dispersion correction	-0.017352772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99519	-20.85010	-0.85491
y	-3.67362	3.62271	-0.05091
z	0.35128	0.27585	0.62713
μ [Debye]			2.69808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44389661	Eh
Final Single Point Energy	-1744.46124938
Nuclear Repulsion	1864.76160724	Eh
Dispersion correction	-0.017352772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License