clomeprop_CONF5_water

Title:	clomeprop_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377880
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_CONF5_water
Cl	-1.062051	0.675186	1.809436
Cl	-5.789269	0.009163	-0.767445
O	0.003701	-0.608945	-0.424104
O	3.079549	-0.944363	-2.069575
N	2.476398	-0.084130	-0.043962
C	0.818091	-1.212129	-1.414228
C	-1.325598	-0.503084	-0.575843
C	2.244749	-0.716544	-1.208967
C	0.785867	-2.728554	-1.315121
C	-3.392574	0.303876	0.456606
C	-2.013074	0.121023	0.471598
C	-2.037346	-0.953346	-1.676498
C	3.668679	0.450405	0.459906
C	-4.067629	-0.172162	-0.671379
C	-3.411831	-0.785231	-1.719518
C	-4.144975	0.968580	1.565002
C	3.583257	1.092086	1.697031
C	4.903110	0.373282	-0.184257
C	4.707397	1.647666	2.282027
C	6.022063	0.936967	0.415016
C	5.938207	1.575039	1.643058
H	0.517332	-0.882577	-2.413717
H	1.105319	-3.059062	-0.326421
H	1.450193	-3.167519	-2.057495
H	-0.214107	-3.118451	-1.501277
H	1.668115	0.039179	0.549052
H	-1.547310	-1.436868	-2.509667
H	-3.962708	-1.140829	-2.578810
H	-4.890853	0.293213	1.985136
H	-4.676532	1.847147	1.198191
H	-3.497405	1.289490	2.374713
H	2.629278	1.156822	2.208007
H	5.007129	-0.117103	-1.137656
H	4.617316	2.139311	3.241481
H	6.974037	0.870025	-0.095084
H	6.818564	2.008999	2.097289

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	1.732441
Cl2	C14	1.733826
O3	C6	1.416830
O3	C7	1.342113
O4	C8	1.220426
N5	C13	1.400409
N5	H26	1.010046
N5	C8	1.345677
C6	C8	1.524169
C6	C9	1.520002
C6	H22	1.094550
C7	C12	1.385916
C7	C11	1.399738
C9	H25	1.089322
C9	H23	1.090327
C9	H24	1.088641
C10	C14	1.398092
C10	C16	1.495487
C10	C11	1.391647
C12	H27	1.080786
C12	C15	1.385396
C13	C17	1.396256
C13	C18	1.394530
C14	C15	1.380043
C15	H28	1.080878
C16	H31	1.085340
C16	H29	1.090398
C16	H30	1.090405
C17	H32	1.084142
C17	C19	1.383684
C18	H33	1.077157
C18	C20	1.388857
C19	H34	1.081842
C19	C21	1.388686
C20	H35	1.082099
C20	C21	1.386454
C21	H36	1.081515

Solvation input


CPCM Dielectric	-0.02473323Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1744.45419970	Eh
Nuclear Repulsion	1848.82035418	Eh
Electronic Energy	-3593.27455388	Eh
One Electron Energy	-6065.31232411	Eh
Two Electron Energy	2472.03777023	Eh
Potential Energy	-3484.00200551	Eh
Kinetic Energy	1739.54780580	Eh
Virial Ratio	2.00282050
Dispersion correction	-0.016872620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48754	-21.31188	-0.82434
y	-4.00720	3.80770	-0.19950
z	-0.47175	1.04610	0.57434
μ [Debye]			2.60358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.4541997	Eh
Final Single Point Energy	-1744.47107232
CPCM Dielectric	-0.02473323	Eh
Nuclear Repulsion	1848.82035418	Eh
Dispersion correction	-0.016872620	Eh

Report data

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