dimethachlor_CONF110_octanol

Title:	dimethachlor_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368329
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_CONF110_octanol
Cl	-1.585841	3.613082	1.090787
O	2.230007	-2.080989	-0.430794
O	1.081919	2.713549	0.483317
N	0.690656	0.542669	-0.000312
C	-0.237824	-0.539698	-0.039251
C	2.116133	0.311087	-0.249207
C	-0.951866	-0.799911	-1.209990
C	-0.401099	-1.325975	1.109786
C	2.414490	-0.878639	-1.131460
C	0.303531	1.785758	0.368407
C	-1.841428	-1.874973	-1.215493
C	-1.301680	-2.381152	1.067783
C	-0.823537	0.039817	-2.447302
C	0.385988	-1.050535	2.354772
C	-2.016110	-2.657858	-0.090277
C	-1.189459	1.944188	0.627421
C	2.315525	-3.211160	-1.259057
H	2.657817	0.212768	0.696646
H	2.517362	1.190858	-0.751761
H	3.458371	-0.783265	-1.461979
H	1.799706	-0.846805	-2.040995
H	-2.402292	-2.091855	-2.117107
H	-1.442856	-2.995744	1.948597
H	-1.759391	0.562463	-2.656312
H	-0.039040	0.790075	-2.378243
H	-0.611362	-0.582658	-3.317602
H	1.433547	-1.331451	2.230934
H	0.368399	0.002452	2.638826
H	-0.004923	-1.624054	3.194211
H	-2.712209	-3.486957	-0.110338
H	-1.772933	1.699885	-0.259304
H	-1.517744	1.287086	1.432474
H	2.142600	-4.093810	-0.643507
H	3.301541	-3.308794	-1.730440
H	1.561906	-3.196481	-2.056068

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	1.776804
O2	C9	1.403785
O2	C17	1.403788
O3	C10	1.216507
N4	C10	1.353178
N4	C6	1.465457
N4	C5	1.426573
C5	C8	1.401847
C5	C7	1.395778
C6	H19	1.089744
C6	H18	1.094407
C6	C9	1.510905
C7	C11	1.395389
C7	C13	1.500851
C8	C12	1.387879
C8	C14	1.498454
C9	H21	1.098284
C9	H20	1.099103
C10	C16	1.523551
C11	C15	1.381859
C11	H22	1.083750
C12	C15	1.388553
C12	H23	1.083276
C13	H26	1.090832
C13	H25	1.087700
C13	H24	1.092093
C14	H29	1.089217
C14	H27	1.091618
C14	H28	1.090769
C15	H30	1.082756
C16	H32	1.089800
C16	H31	1.089223
C17	H33	1.089897
C17	H35	1.096988
C17	H34	1.097252

Solvation input


CPCM Dielectric	-0.02844746Eh
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	-1171.72250495	Eh
Nuclear Repulsion	1417.73560178	Eh
Electronic Energy	-2589.45810673	Eh
One Electron Energy	-4419.35564034	Eh
Two Electron Energy	1829.89753362	Eh
Potential Energy	-2339.54349525	Eh
Kinetic Energy	1167.82099031	Eh
Virial Ratio	2.00334085
Dispersion correction	-0.019777590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.80565	-9.09721	-0.29155
y	-22.24023	19.51085	-2.72938
z	-8.79564	7.51145	-1.28418
μ [Debye]			7.70279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72250495	Eh
Final Single Point Energy	-1171.74228254
CPCM Dielectric	-0.02844746	Eh
Nuclear Repulsion	1417.73560178	Eh
Dispersion correction	-0.019777590	Eh

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