dimethachlor_CONF58_octanol

Title:	dimethachlor_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368316
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_CONF58_octanol
Cl	-1.080539	3.278721	-0.531881
O	2.257856	-1.427550	-1.403862
O	1.551903	2.324889	0.824492
N	0.719904	0.236471	0.617974
C	-0.387173	-0.641494	0.420212
C	2.056804	-0.345462	0.709617
C	-0.958175	-0.785432	-0.846250
C	-0.872049	-1.348870	1.529789
C	2.809638	-0.414424	-0.601810
C	0.592175	1.575866	0.742562
C	-2.022426	-1.676698	-0.987218
C	-1.928465	-2.231009	1.344595
C	-0.511214	-0.012333	-2.052050
C	-0.292117	-1.137239	2.896296
C	-2.499393	-2.398088	0.090961
C	-0.812830	2.144006	0.824893
C	2.840968	-1.487466	-2.679702
H	1.964854	-1.351650	1.120223
H	2.644906	0.232675	1.421663
H	3.865379	-0.627161	-0.378510
H	2.784151	0.558275	-1.111134
H	-2.478569	-1.800917	-1.962506
H	-2.315463	-2.782857	2.192576
H	0.341878	0.634134	-1.868332
H	-0.244703	-0.690202	-2.864117
H	-1.323191	0.616177	-2.420366
H	-0.252083	-0.078840	3.160650
H	-0.892525	-1.644009	3.650775
H	0.725189	-1.525089	2.979801
H	-3.324851	-3.086170	-0.040417
H	-1.610602	1.408773	0.805630
H	-0.889254	2.715293	1.749726
H	2.356593	-2.290695	-3.235264
H	3.915820	-1.703925	-2.633353
H	2.712522	-0.554042	-3.241138

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	1.788877
O2	C17	1.404057
O2	C9	1.405053
O3	C10	1.220175
N4	C6	1.460940
N4	C10	1.351228
N4	C5	1.426728
C5	C7	1.396670
C5	C8	1.402372
C6	H19	1.089548
C6	C9	1.513722
C6	H18	1.090627
C7	C13	1.500470
C7	C11	1.395298
C8	C14	1.499483
C8	C12	1.388698
C9	H21	1.098273
C9	H20	1.099868
C10	C16	1.517762
C11	H22	1.083828
C11	C15	1.382162
C12	H23	1.083225
C12	C15	1.387614
C13	H26	1.090866
C13	H24	1.086019
C13	H25	1.090865
C14	H27	1.091647
C14	H28	1.089286
C14	H29	1.091930
C15	H30	1.082635
C16	H32	1.089736
C16	H31	1.085071
C17	H35	1.096809
C17	H34	1.097410
C17	H33	1.090158

Solvation input


CPCM Dielectric	-0.02660909Eh
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	-1171.72448715	Eh
Nuclear Repulsion	1418.29529330	Eh
Electronic Energy	-2590.01978045	Eh
One Electron Energy	-4420.82039668	Eh
Two Electron Energy	1830.80061623	Eh
Potential Energy	-2339.54160490	Eh
Kinetic Energy	1167.81711775	Eh
Virial Ratio	2.00334587
Dispersion correction	-0.019655888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96540	-8.36533	-0.39992
y	-16.63025	14.78381	-1.84644
z	-1.46817	1.75637	0.28820
μ [Debye]			4.85765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72448715	Eh
Final Single Point Energy	-1171.74414304
CPCM Dielectric	-0.02660909	Eh
Nuclear Repulsion	1418.2952933	Eh
Dispersion correction	-0.019655888	Eh

Report data

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