clomeprop_CONF22_water

Title:	clomeprop_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377892
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_CONF22_water
Cl	-0.888383	1.677041	-0.518296
Cl	-5.819133	-0.472325	0.164266
O	0.009359	-1.004592	0.184380
O	2.772405	-0.666072	-2.003063
N	2.430221	-0.102679	0.179950
C	0.657976	-1.195867	-1.074496
C	-1.343186	-0.875770	0.150240
C	2.066144	-0.617348	-1.007764
C	0.701341	-2.667850	-1.442564
C	-3.315244	0.531757	-0.188189
C	-1.931646	0.344725	-0.167584
C	-2.151577	-1.952741	0.471925
C	3.655244	0.448895	0.575078
C	-4.088439	-0.582177	0.142547
C	-3.525665	-1.804756	0.473781
C	-3.891683	1.865514	-0.543532
C	3.736009	0.883404	1.900128
C	4.769633	0.579670	-0.253237
C	4.905427	1.435395	2.391511
C	5.937057	1.135359	0.255094
C	6.018188	1.565298	1.570461
H	0.130776	-0.642663	-1.859046
H	-0.308971	-3.070468	-1.513455
H	1.255714	-3.246485	-0.703606
H	1.171379	-2.802069	-2.414707
H	1.719721	-0.123395	0.897605
H	-1.704747	-2.901986	0.735284
H	-4.156527	-2.644332	0.729299
H	-3.585219	2.627132	0.174317
H	-4.976896	1.850105	-0.563738
H	-3.547764	2.189530	-1.525965
H	2.875342	0.783793	2.551201
H	4.743960	0.257614	-1.280840
H	4.944592	1.763266	3.421777
H	6.794896	1.230030	-0.397733
H	6.934314	1.995333	1.951991

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	1.728138
Cl2	C14	1.734313
O3	C7	1.359095
O3	C6	1.429006
O4	C8	1.221392
N5	C13	1.400372
N5	H26	1.010083
N5	C8	1.344656
C6	C9	1.517922
C6	H22	1.095214
C6	C8	1.523835
C7	C12	1.384501
C7	C11	1.391727
C9	H24	1.090049
C9	H25	1.088123
C9	H23	1.089889
C10	C14	1.395731
C10	C11	1.396334
C10	C16	1.495814
C12	H27	1.081703
C12	C15	1.382035
C13	C18	1.394658
C13	C17	1.396810
C14	C15	1.386048
C15	H28	1.080816
C16	H31	1.090157
C16	H30	1.085510
C16	H29	1.090545
C17	C19	1.383362
C17	H32	1.083774
C18	C20	1.389269
C18	H33	1.077194
C19	H34	1.081888
C19	C21	1.388969
C20	C21	1.386225
C20	H35	1.082143
C21	H36	1.081565

Solvation input


CPCM Dielectric	-0.02581839Eh
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	-1744.45296758	Eh
Nuclear Repulsion	1859.97815383	Eh
Electronic Energy	-3604.43112141	Eh
One Electron Energy	-6087.93912852	Eh
Two Electron Energy	2483.50800711	Eh
Potential Energy	-3483.99765413	Eh
Kinetic Energy	1739.54468654	Eh
Virial Ratio	2.00282159
Dispersion correction	-0.017227827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60003	-21.61750	-1.01747
y	-4.23947	3.83928	-0.40019
z	0.63377	0.61556	1.24933
μ [Debye]			4.21986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.45296758	Eh
Final Single Point Energy	-1744.47019541
CPCM Dielectric	-0.02581839	Eh
Nuclear Repulsion	1859.97815383	Eh
Dispersion correction	-0.017227827	Eh

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