dimethachlor_CONF135_octanol

Title:	dimethachlor_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368325
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_CONF135_octanol
Cl	-1.107933	3.687564	0.694601
O	3.656267	-1.335136	-0.888305
O	1.328507	2.152286	0.471252
N	0.476128	0.069886	0.276692
C	-0.657036	-0.784592	0.136191
C	1.791437	-0.554719	0.318485
C	-1.248835	-0.973949	-1.115358
C	-1.128863	-1.448257	1.278914
C	2.404028	-0.722642	-1.061983
C	0.366128	1.414262	0.393712
C	-2.315884	-1.867598	-1.209697
C	-2.190433	-2.332458	1.141097
C	-0.811068	-0.246911	-2.353460
C	-0.515949	-1.204569	2.625187
C	-2.777170	-2.547032	-0.098077
C	-1.065021	1.932418	0.430195
C	4.295365	-1.625745	-2.104904
H	1.686566	-1.534995	0.785612
H	2.451141	0.037693	0.952525
H	2.506431	0.253000	-1.557213
H	1.751168	-1.342334	-1.692011
H	-2.785229	-2.028402	-2.173171
H	-2.566005	-2.852781	2.013736
H	-1.634916	0.342522	-2.760154
H	0.024107	0.429888	-2.191885
H	-0.515471	-0.951455	-3.132477
H	-1.133525	-1.636293	3.412323
H	0.476674	-1.653326	2.711026
H	-0.403138	-0.140265	2.839097
H	-3.603506	-3.240061	-0.191955
H	-1.581279	1.728952	-0.507400
H	-1.631146	1.456701	1.230718
H	4.464290	-0.726621	-2.709763
H	3.723675	-2.338509	-2.711929
H	5.264563	-2.070997	-1.878553

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	1.775469
O2	C9	1.404783
O2	C17	1.404640
O3	C10	1.215263
N4	C10	1.353935
N4	C6	1.456680
N4	C5	1.426161
C5	C7	1.397303
C5	C8	1.403171
C6	C9	1.519591
C6	H19	1.090031
C6	H18	1.090938
C7	C13	1.501040
C7	C11	1.395028
C8	C14	1.499166
C8	C12	1.388429
C9	H20	1.098916
C9	H21	1.098717
C10	C16	1.522499
C11	C15	1.382069
C11	H22	1.083709
C12	H23	1.083185
C12	C15	1.387752
C13	H26	1.091159
C13	H24	1.091585
C13	H25	1.087051
C14	H27	1.089665
C14	H28	1.092727
C14	H29	1.091433
C15	H30	1.082559
C16	H32	1.089790
C16	H31	1.089498
C17	H33	1.096729
C17	H34	1.096969
C17	H35	1.090334

Solvation input


CPCM Dielectric	-0.02912568Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1171.72512824	Eh
Nuclear Repulsion	1377.91863907	Eh
Electronic Energy	-2549.64376731	Eh
One Electron Energy	-4339.24602540	Eh
Two Electron Energy	1789.60225809	Eh
Potential Energy	-2339.54020906	Eh
Kinetic Energy	1167.81508082	Eh
Virial Ratio	2.00334817
Dispersion correction	-0.017829290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20518	-8.55013	-1.34496
y	-19.99927	17.57311	-2.42615
z	-7.71127	6.79092	-0.92036
μ [Debye]			7.42892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72512824	Eh
Final Single Point Energy	-1171.74295753
CPCM Dielectric	-0.02912568	Eh
Nuclear Repulsion	1377.91863907	Eh
Dispersion correction	-0.017829290	Eh

Report data

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