clomeprop_CONF18_water

Title:	clomeprop_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377894
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_CONF18_water
Cl	-0.468539	1.328184	-0.570879
Cl	-5.733541	0.137564	-0.125324
O	-0.113688	-1.413477	0.409501
O	2.563656	-0.905953	-1.861668
N	2.323330	-0.412008	0.352289
C	0.611742	-1.707260	-0.787649
C	-1.410631	-1.039073	0.260706
C	1.931420	-0.947887	-0.817357
C	0.861960	-3.202193	-0.878696
C	-3.072064	0.655148	-0.340559
C	-1.749323	0.232109	-0.194304
C	-2.420942	-1.924893	0.594732
C	3.460129	0.351122	0.642947
C	-4.053525	-0.272101	0.008835
C	-3.742575	-1.539380	0.475628
C	-3.370464	2.032113	-0.841596
C	4.426352	0.717586	-0.293629
C	3.604508	0.766162	1.968678
C	5.509403	1.488964	0.107790
C	4.689844	1.533116	2.353434
C	5.652792	1.902019	1.423264
H	0.043199	-1.384037	-1.664688
H	1.446501	-3.560428	-0.031031
H	1.399239	-3.441226	-1.794783
H	-0.085510	-3.739575	-0.901296
H	1.672417	-0.514235	1.117734
H	-2.172145	-2.912670	0.958132
H	-4.529424	-2.230917	0.739782
H	-4.436847	2.219360	-0.916505
H	-2.937899	2.188314	-1.830008
H	-2.947821	2.788562	-0.180110
H	4.348382	0.416467	-1.324689
H	2.859056	0.485912	2.703384
H	6.249496	1.768641	-0.630397
H	4.779780	1.843553	3.385842
H	6.501424	2.502970	1.720528

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	1.727309
Cl2	C14	1.734439
O3	C7	1.358079
O3	C6	1.430289
O4	C8	1.221502
N5	C13	1.399700
N5	H26	1.009972
N5	C8	1.344928
C6	C9	1.518461
C6	H22	1.094035
C6	C8	1.522853
C7	C12	1.384550
C7	C11	1.391995
C9	H23	1.090209
C9	H24	1.088587
C9	H25	1.089491
C10	C14	1.394680
C10	C11	1.396423
C10	C16	1.495364
C12	H27	1.081510
C12	C15	1.381854
C13	C17	1.394653
C13	C18	1.396663
C14	C15	1.385851
C15	H28	1.080339
C16	H30	1.090169
C16	H29	1.085286
C16	H31	1.090140
C17	C19	1.388942
C17	H32	1.076957
C18	H33	1.083527
C18	C20	1.383550
C19	C21	1.386235
C19	H34	1.082071
C20	H35	1.081816
C20	C21	1.388731
C21	H36	1.081519

Solvation input


CPCM Dielectric	-0.02664972Eh
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	-1744.45192965	Eh
Nuclear Repulsion	1881.05418006	Eh
Electronic Energy	-3625.50610971	Eh
One Electron Energy	-6130.28652129	Eh
Two Electron Energy	2504.78041158	Eh
Potential Energy	-3484.01515143	Eh
Kinetic Energy	1739.56322178	Eh
Virial Ratio	2.00281031
Dispersion correction	-0.017564892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97151	-20.89854	-0.92703
y	-5.14198	4.63002	-0.51197
z	2.09131	-0.73030	1.36101
μ [Debye]			4.38330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45192965	Eh
Final Single Point Energy	-1744.46949454
CPCM Dielectric	-0.02664972	Eh
Nuclear Repulsion	1881.05418006	Eh
Dispersion correction	-0.017564892	Eh

Report data

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