clomeprop_CONF3_gas

Title:	clomeprop_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377915
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_CONF3_gas
Cl	-1.995836	-1.635698	2.057333
Cl	-4.082596	2.343599	-0.976656
O	-0.207307	-1.952041	-0.086948
O	2.532830	-1.103708	-2.142873
N	2.106362	-0.552673	0.036259
C	0.787161	-2.282208	-1.036309
C	-1.067161	-0.947895	-0.356043
C	1.899259	-1.229613	-1.118858
C	1.369643	-3.624725	-0.631362
C	-2.982834	0.324620	0.485573
C	-2.025193	-0.677553	0.622076
C	-1.057184	-0.176569	-1.509575
C	3.029805	0.462720	0.313176
C	-2.942427	1.070807	-0.693783
C	-1.995694	0.827501	-1.671142
C	-3.986897	0.556879	1.571320
C	3.965645	0.934950	-0.605594
C	2.986905	1.020095	1.591383
C	4.831802	1.951506	-0.231519
C	3.859383	2.031458	1.949062
C	4.790002	2.506536	1.037218
H	0.355902	-2.368644	-2.039369
H	1.807447	-3.586511	0.366074
H	2.147287	-3.914741	-1.335701
H	0.596875	-4.392104	-0.638791
H	1.482309	-0.779110	0.795562
H	-0.327416	-0.330268	-2.292104
H	-1.982695	1.427833	-2.569526
H	-3.492138	0.787923	2.514773
H	-4.590732	-0.335672	1.737003
H	-4.657132	1.376686	1.333665
H	4.019818	0.520000	-1.598216
H	2.260968	0.662127	2.313064
H	5.552206	2.311762	-0.954111
H	3.808004	2.449717	2.945500
H	5.472539	3.298774	1.312769

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	1.725939
Cl2	C14	1.732051
O3	C7	1.349100
O3	C6	1.413953
O4	C8	1.210732
N5	C13	1.400162
N5	H26	1.008592
N5	C8	1.354782
C6	C9	1.518427
C6	H22	1.095256
C6	C8	1.533471
C7	C12	1.387689
C7	C11	1.395574
C9	H24	1.088546
C9	H23	1.089959
C9	H25	1.089080
C10	C16	1.496975
C10	C14	1.396176
C10	C11	1.392860
C12	C15	1.383857
C12	H27	1.080989
C13	C17	1.393892
C13	C18	1.395106
C14	C15	1.382292
C15	H28	1.080584
C16	H29	1.090079
C16	H31	1.085255
C16	H30	1.090282
C17	C19	1.386920
C17	H32	1.077226
C18	H33	1.084412
C18	C20	1.382754
C19	H34	1.082084
C19	C21	1.385460
C20	H35	1.081882
C20	C21	1.386799
C21	H36	1.081400

Total SCF energy

	Value	Units
Total Energy	-1744.44623216	Eh
Nuclear Repulsion	1889.18049406	Eh
Electronic Energy	-3633.62672623	Eh
One Electron Energy	-6145.82208801	Eh
Two Electron Energy	2512.19536178	Eh
Potential Energy	-3484.01694716	Eh
Kinetic Energy	1739.57071500	Eh
Virial Ratio	2.00280271
Dispersion correction	-0.017380365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83722	-19.89723	-0.06001
y	-3.64315	3.39365	-0.24951
z	0.23278	0.34678	0.57956
μ [Debye]			1.61109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44623216	Eh
Final Single Point Energy	-1744.46361253
Nuclear Repulsion	1889.18049406	Eh
Dispersion correction	-0.017380365	Eh

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