dimethachlor_CONF89_water

Title:	dimethachlor_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF89_water
Cl	-0.942821	3.517711	1.306415
O	2.826925	-1.645392	-0.305837
O	1.121692	2.343998	-0.328912
N	0.361678	0.227958	-0.507971
C	-0.684142	-0.715266	-0.269503
C	1.410898	-0.103860	-1.473578
C	-1.685267	-0.858437	-1.237700
C	-0.688618	-1.469634	0.908435
C	2.782175	-0.361818	-0.884358
C	0.273127	1.506148	-0.074417
C	-2.695334	-1.788695	-1.015451
C	-1.720423	-2.386847	1.095262
C	-1.684664	-0.024677	-2.483607
C	0.367570	-1.308563	1.959724
C	-2.712400	-2.550038	0.142233
C	-0.982204	1.841735	0.718374
C	4.038977	-1.886247	0.368901
H	1.496128	0.705563	-2.199677
H	1.087686	-0.984666	-2.028996
H	3.040685	0.408528	-0.148400
H	3.517081	-0.284584	-1.697028
H	-3.478313	-1.908206	-1.754020
H	-1.742191	-2.978601	2.001921
H	-0.876818	-0.306779	-3.160906
H	-2.620199	-0.146090	-3.026850
H	-1.563194	1.037652	-2.266231
H	0.150864	-1.940744	2.819264
H	1.349960	-1.584810	1.580822
H	0.445437	-0.282214	2.321354
H	-3.506320	-3.266998	0.306445
H	-1.865290	1.727814	0.089294
H	-1.103891	1.192099	1.582624
H	4.211242	-1.163463	1.174329
H	4.898933	-1.847415	-0.309776
H	3.990120	-2.882953	0.805598

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	C16	1.776581
O2	C9	1.408635
O2	C17	1.407960
O3	C10	1.219353
N4	C6	1.464023
N4	C10	1.352620
N4	C5	1.428383
C5	C7	1.400055
C5	C8	1.398796
C6	C9	1.514636
C6	H18	1.090711
C6	H19	1.090309
C7	C11	1.391046
C7	C13	1.499147
C8	C12	1.393128
C8	C14	1.498895
C9	H21	1.098401
C9	H20	1.096310
C10	C16	1.522167
C11	H22	1.082970
C11	C15	1.385701
C12	H23	1.082902
C12	C15	1.385249
C13	H26	1.091123
C13	H25	1.088614
C13	H24	1.091298
C14	H27	1.088771
C14	H28	1.088563
C14	H29	1.090977
C15	H30	1.082269
C16	H31	1.090211
C16	H32	1.088009
C17	H35	1.089272
C17	H34	1.096191
C17	H33	1.095813

Solvation input


CPCM Dielectric	-0.03328040Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1171.71790224	Eh
Nuclear Repulsion	1395.85421771	Eh
Electronic Energy	-2567.57211995	Eh
One Electron Energy	-4375.71397323	Eh
Two Electron Energy	1808.14185328	Eh
Potential Energy	-2339.53134604	Eh
Kinetic Energy	1167.81344381	Eh
Virial Ratio	2.00334339
Dispersion correction	-0.018445347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63348	-9.14458	-0.51110
y	-18.50636	16.34998	-2.15638
z	-5.32032	4.94057	-0.37974
μ [Debye]			5.71505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71790224	Eh
Final Single Point Energy	-1171.73634758
CPCM Dielectric	-0.0332804	Eh
Nuclear Repulsion	1395.85421771	Eh
Dispersion correction	-0.018445347	Eh

Report data

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