clomeprop_CONF40_water

Title:	clomeprop_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377881
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_CONF40_water
Cl	-2.778366	-2.493311	1.132700
Cl	-4.306935	2.376296	-0.697075
O	-0.376019	-1.917210	-0.176835
O	1.353187	-0.407791	1.234007
N	2.800380	-0.291474	-0.524826
C	0.939839	-1.811199	-0.671648
C	-1.228131	-0.889500	-0.337224
C	1.709344	-0.751139	0.122340
C	1.593599	-3.170145	-0.494442
C	-3.473194	-0.050691	0.168697
C	-2.487084	-1.029571	0.258702
C	-0.952940	0.266220	-1.053375
C	3.778142	0.613927	-0.090347
C	-3.141876	1.099696	-0.552285
C	-1.911527	1.260768	-1.155888
C	-4.821800	-0.186369	0.801496
C	3.676911	1.381345	1.069551
C	4.903957	0.751173	-0.904503
C	4.697198	2.266593	1.393160
C	5.911065	1.638877	-0.569490
C	5.815261	2.404533	0.585130
H	0.932252	-1.555729	-1.738085
H	2.602059	-3.161794	-0.904824
H	1.026829	-3.931148	-1.029294
H	1.653169	-3.449449	0.557260
H	2.969014	-0.679264	-1.442548
H	-0.003306	0.420675	-1.545708
H	-1.685918	2.160115	-1.711280
H	-4.963192	-1.152885	1.274363
H	-5.611679	-0.061398	0.060790
H	-4.970550	0.579963	1.563264
H	2.819575	1.306401	1.717691
H	4.989920	0.158041	-1.807358
H	4.605473	2.858113	2.294641
H	6.773638	1.730156	-1.216033
H	6.601064	3.099118	0.849289

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	1.729524
Cl2	C14	1.734369
O3	C6	1.409809
O3	C7	1.344622
O4	C8	1.216774
N5	H26	1.010461
N5	C8	1.349250
N5	C13	1.401621
C6	H22	1.096636
C6	C9	1.518400
C6	C8	1.531758
C7	C11	1.399897
C7	C12	1.387188
C9	H25	1.089787
C9	H23	1.088795
C9	H24	1.089229
C10	C14	1.397490
C10	C16	1.495855
C10	C11	1.392379
C12	H27	1.080765
C12	C15	1.385108
C13	C18	1.396118
C13	C17	1.394468
C14	C15	1.379869
C15	H28	1.080826
C16	H30	1.090033
C16	H29	1.085241
C16	H31	1.090725
C17	H32	1.077370
C17	C19	1.389018
C18	C20	1.383661
C18	H33	1.083671
C19	H34	1.082117
C19	C21	1.386364
C20	C21	1.388724
C20	H35	1.081842
C21	H36	1.081533

Solvation input


CPCM Dielectric	-0.03813014Eh
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	-1744.45432403	Eh
Nuclear Repulsion	1853.73324265	Eh
Electronic Energy	-3598.18756668	Eh
One Electron Energy	-6076.39978014	Eh
Two Electron Energy	2478.21221346	Eh
Potential Energy	-3483.99541785	Eh
Kinetic Energy	1739.54109382	Eh
Virial Ratio	2.00282444
Dispersion correction	-0.016621585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.11760	-24.04851	2.06909
y	-1.39976	1.08600	-0.31376
z	-3.62606	1.18793	-2.43813
μ [Debye]			8.16707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45432403	Eh
Final Single Point Energy	-1744.47094562
CPCM Dielectric	-0.03813014	Eh
Nuclear Repulsion	1853.73324265	Eh
Dispersion correction	-0.016621585	Eh

Report data

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