clomeprop_CONF3_water

Title:	clomeprop_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377885
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_CONF3_water
Cl	-2.023912	-1.650939	2.047127
Cl	-4.046062	2.378307	-0.966064
O	-0.213110	-1.958462	-0.081966
O	2.510476	-1.085039	-2.150571
N	2.111673	-0.563487	0.035668
C	0.784062	-2.290006	-1.032445
C	-1.070631	-0.952558	-0.354703
C	1.885829	-1.231495	-1.113066
C	1.376013	-3.624361	-0.617950
C	-2.981944	0.331561	0.485435
C	-2.032856	-0.679679	0.618849
C	-1.056445	-0.183868	-1.510134
C	3.032751	0.457987	0.305752
C	-2.924741	1.082957	-0.690301
C	-1.983171	0.831595	-1.670900
C	-3.990657	0.563275	1.565520
C	3.955750	0.949961	-0.616314
C	2.995696	1.002123	1.591276
C	4.816835	1.973119	-0.240888
C	3.861575	2.019580	1.950872
C	4.780253	2.514774	1.034379
H	0.351298	-2.387326	-2.032606
H	1.807401	-3.582630	0.381982
H	2.157754	-3.915718	-1.317399
H	0.607568	-4.395834	-0.635353
H	1.527237	-0.818785	0.819270
H	-0.340780	-0.351741	-2.302393
H	-1.960843	1.427357	-2.572393
H	-3.503373	0.794839	2.512900
H	-4.600071	-0.326860	1.724590
H	-4.660772	1.383900	1.329174
H	4.015381	0.553056	-1.615699
H	2.281466	0.626427	2.314810
H	5.527243	2.346526	-0.966666
H	3.814255	2.426336	2.952195
H	5.457702	3.310913	1.311790

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	1.727253
Cl2	C14	1.735321
O3	C7	1.349656
O3	C6	1.416928
O4	C8	1.219856
N5	C13	1.401692
N5	H26	1.010334
N5	C8	1.347898
C6	C9	1.517470
C6	H22	1.094111
C6	C8	1.529979
C7	C12	1.387842
C7	C11	1.395759
C9	H24	1.088686
C9	H23	1.089817
C9	H25	1.089028
C10	C16	1.495920
C10	C14	1.396504
C10	C11	1.393260
C12	C15	1.384136
C12	H27	1.080755
C13	C17	1.394335
C13	C18	1.396434
C14	C15	1.382502
C15	H28	1.080796
C16	H29	1.090228
C16	H31	1.085513
C16	H30	1.090426
C17	C19	1.388980
C17	H32	1.076968
C18	H33	1.083870
C18	C20	1.383573
C19	H34	1.082066
C19	C21	1.386014
C20	H35	1.081821
C20	C21	1.388937
C21	H36	1.081541

Solvation input


CPCM Dielectric	-0.02485899Eh
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	-1744.45503776	Eh
Nuclear Repulsion	1888.64071375	Eh
Electronic Energy	-3633.09575151	Eh
One Electron Energy	-6145.11620881	Eh
Two Electron Energy	2512.02045730	Eh
Potential Energy	-3483.99194694	Eh
Kinetic Energy	1739.53690918	Eh
Virial Ratio	2.00282726
Dispersion correction	-0.017375642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85953	-19.95269	-0.09317
y	-3.73569	3.37450	-0.36119
z	0.25018	0.75326	1.00344
μ [Debye]			2.72107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45503776	Eh
Final Single Point Energy	-1744.4724134
CPCM Dielectric	-0.02485899	Eh
Nuclear Repulsion	1888.64071375	Eh
Dispersion correction	-0.017375642	Eh

Report data

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