clomeprop_CONF32_gas

Title:	clomeprop_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377914
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_CONF32_gas
Cl	-2.570903	-2.648588	0.324480
Cl	-4.402014	2.351731	-0.671373
O	-0.065234	-1.282561	0.842925
O	2.306948	-1.129157	-1.770563
N	2.377417	-0.267823	0.346719
C	0.671823	-1.894944	-0.215502
C	-1.061808	-0.440906	0.462777
C	1.865576	-1.038790	-0.648266
C	1.154336	-3.250498	0.267117
C	-3.408154	-0.129247	-0.160953
C	-2.331705	-0.944492	0.193544
C	-0.849431	0.924833	0.364122
C	3.469036	0.606600	0.321415
C	-3.147395	1.238804	-0.242197
C	-1.891342	1.763027	0.016822
C	-4.752155	-0.731380	-0.430370
C	4.266621	0.826259	-0.800635
C	3.750473	1.294622	1.502800
C	5.320707	1.724256	-0.719497
C	4.806077	2.185429	1.567147
C	5.600794	2.408073	0.452624
H	0.039817	-2.020532	-1.100024
H	0.305631	-3.886801	0.511483
H	1.782517	-3.156418	1.153384
H	1.738132	-3.736421	-0.512966
H	1.891473	-0.322878	1.228440
H	0.130621	1.337850	0.560591
H	-1.726635	2.828355	-0.058601
H	-4.696254	-1.457285	-1.241902
H	-5.486182	0.019955	-0.702939
H	-5.122791	-1.260909	0.447756
H	4.070824	0.307693	-1.724516
H	3.137769	1.129623	2.382529
H	5.932440	1.886907	-1.597184
H	5.005590	2.706535	2.494098
H	6.427009	3.104249	0.498567

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	1.725776
Cl2	C14	1.731146
O3	C7	1.358696
O3	C6	1.427772
O4	C8	1.209349
N5	C13	1.398888
N5	H26	1.008268
N5	C8	1.358811
C6	C9	1.517652
C6	H22	1.094341
C6	C8	1.531447
C7	C12	1.385669
C7	C11	1.392381
C9	H25	1.088792
C9	H24	1.090381
C9	H23	1.088529
C10	C14	1.395048
C10	C11	1.396078
C10	C16	1.497160
C12	H27	1.081520
C12	C15	1.381581
C13	C17	1.394055
C13	C18	1.395798
C14	C15	1.385485
C15	H28	1.080621
C16	H29	1.090251
C16	H31	1.090356
C16	H30	1.085170
C17	C19	1.387112
C17	H32	1.077406
C18	C20	1.382743
C18	H33	1.084691
C19	H34	1.082131
C19	C21	1.385613
C20	H35	1.081940
C20	C21	1.386833
C21	H36	1.081389

Total SCF energy

	Value	Units
Total Energy	-1744.44201474	Eh
Nuclear Repulsion	1868.71100936	Eh
Electronic Energy	-3613.15302409	Eh
One Electron Energy	-6104.91768030	Eh
Two Electron Energy	2491.76465621	Eh
Potential Energy	-3484.00990701	Eh
Kinetic Energy	1739.56789227	Eh
Virial Ratio	2.00280192
Dispersion correction	-0.017694465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.10361	-22.21969	-0.11607
y	-1.97297	2.07636	0.10339
z	2.53281	-1.68641	0.84640
μ [Debye]			2.18736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.44201474	Eh
Final Single Point Energy	-1744.4597092
Nuclear Repulsion	1868.71100936	Eh
Dispersion correction	-0.017694465	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License