clomeprop_CONF2_gas

Title:	clomeprop_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377918
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_CONF2_gas
Cl	-1.974171	-1.615982	2.067104
Cl	-4.130848	2.312344	-0.985144
O	-0.207377	-1.938538	-0.093604
O	2.516219	-1.066563	-2.160072
N	2.104062	-0.533381	0.026595
C	0.787613	-2.263333	-1.044289
C	-1.077569	-0.943646	-0.362910
C	1.891384	-1.202661	-1.132023
C	1.385985	-3.596496	-0.631623
C	-2.997128	0.318154	0.485990
C	-2.028119	-0.672929	0.622447
C	-1.086041	-0.183221	-1.523613
C	3.037079	0.470843	0.310847
C	-2.975606	1.053426	-0.700924
C	-2.036022	0.810171	-1.685185
C	-3.992131	0.550307	1.580160
C	4.005068	0.910836	-0.590502
C	2.975636	1.044438	1.581000
C	4.886559	1.910313	-0.206257
C	3.863483	2.038552	1.948958
C	4.827582	2.480287	1.055278
H	0.355193	-2.360036	-2.045850
H	1.837580	-3.542795	0.358925
H	2.156370	-3.889117	-1.342889
H	0.619367	-4.369852	-0.618838
H	1.480114	-0.761949	0.785386
H	-0.362281	-0.337620	-2.311654
H	-2.038199	1.402059	-2.589294
H	-4.678597	1.355413	1.338794
H	-3.490200	0.803590	2.514195
H	-4.579264	-0.349303	1.766464
H	4.072141	0.483689	-1.577275
H	2.223510	0.712407	2.288103
H	5.633292	2.244619	-0.914511
H	3.797858	2.469910	2.938977
H	5.522843	3.258319	1.339434

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	1.726063
Cl2	C14	1.732120
O3	C7	1.348914
O3	C6	1.413966
O4	C8	1.210713
N5	C13	1.399923
N5	H26	1.008622
N5	C8	1.354830
C6	C9	1.518442
C6	H22	1.095200
C6	C8	1.533308
C7	C12	1.387642
C7	C11	1.395622
C9	H24	1.088586
C9	H23	1.089957
C9	H25	1.089012
C10	C16	1.497042
C10	C14	1.396371
C10	C11	1.392783
C12	C15	1.383979
C12	H27	1.081053
C13	C17	1.393925
C13	C18	1.395018
C14	C15	1.382303
C15	H28	1.080624
C16	H30	1.090187
C16	H29	1.085214
C16	H31	1.090290
C17	C19	1.386948
C17	H32	1.077346
C18	H33	1.084404
C18	C20	1.382725
C19	H34	1.082125
C19	C21	1.385575
C20	H35	1.081903
C20	C21	1.386824
C21	H36	1.081419

Total SCF energy

	Value	Units
Total Energy	-1744.44622361	Eh
Nuclear Repulsion	1888.14178936	Eh
Electronic Energy	-3632.58801297	Eh
One Electron Energy	-6143.74237001	Eh
Two Electron Energy	2511.15435705	Eh
Potential Energy	-3484.01584719	Eh
Kinetic Energy	1739.56962358	Eh
Virial Ratio	2.00280334
Dispersion correction	-0.017368681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00114	-20.04976	-0.04863
y	-3.64815	3.38357	-0.26459
z	0.28631	0.29780	0.58411
μ [Debye]			1.63459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44622361	Eh
Final Single Point Energy	-1744.46359229
Nuclear Repulsion	1888.14178936	Eh
Dispersion correction	-0.017368681	Eh

Report data

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