dimethachlor_CONF11_octanol

Title:	dimethachlor_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368330
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_CONF11_octanol
Cl	-1.659652	2.376369	1.505465
O	2.332343	-1.513357	-1.326244
O	1.572399	2.511914	0.242833
N	0.714251	0.424512	0.281887
C	-0.386048	-0.464149	0.101630
C	2.020008	-0.147320	0.599631
C	-0.870971	-0.733188	-1.183419
C	-0.938655	-1.080220	1.232645
C	2.882122	-0.437193	-0.610261
C	0.609261	1.766330	0.160184
C	-1.928424	-1.630585	-1.315091
C	-1.987237	-1.975841	1.055538
C	-0.330621	-0.084628	-2.424487
C	-0.421943	-0.819231	2.616122
C	-2.480858	-2.251454	-0.209484
C	-0.774605	2.354082	-0.052911
C	3.026638	-1.791332	-2.514158
H	1.863381	-1.069786	1.159402
H	2.556406	0.532912	1.260385
H	3.895941	-0.678161	-0.258272
H	2.970461	0.457602	-1.241023
H	-2.316382	-1.845124	-2.304047
H	-2.424715	-2.456013	1.922714
H	-0.083122	-0.837927	-3.173560
H	-1.081654	0.568690	-2.873675
H	0.561030	0.513480	-2.256865
H	0.349129	-1.542657	2.891651
H	0.009462	0.173529	2.727444
H	-1.223556	-0.916163	3.347985
H	-3.299718	-2.949036	-0.331809
H	-0.667700	3.383854	-0.383474
H	-1.388102	1.816356	-0.769923
H	3.040509	-0.934773	-3.199180
H	2.522414	-2.619099	-3.013156
H	4.066678	-2.086710	-2.326565

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	1.792300
O2	C9	1.404641
O2	C17	1.403729
O3	C10	1.220803
N4	C6	1.460464
N4	C10	1.351410
N4	C5	1.425787
C5	C7	1.399601
C5	C8	1.401468
C6	C9	1.513640
C6	H19	1.089511
C6	H18	1.090330
C7	C13	1.500952
C7	C11	1.393150
C8	C14	1.499705
C8	C12	1.390334
C9	H21	1.098327
C9	H20	1.099905
C10	C16	1.518534
C11	H22	1.083777
C11	C15	1.383123
C12	H23	1.083488
C12	C15	1.385606
C13	H24	1.090791
C13	H25	1.092083
C13	H26	1.086679
C14	H29	1.089772
C14	H27	1.092618
C14	H28	1.088152
C15	H30	1.082643
C16	H31	1.086798
C16	H32	1.086110
C17	H33	1.096878
C17	H34	1.090156
C17	H35	1.097325

Solvation input


CPCM Dielectric	-0.02487397Eh
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	-1171.72432120	Eh
Nuclear Repulsion	1432.20531655	Eh
Electronic Energy	-2603.92963775	Eh
One Electron Energy	-4448.79664296	Eh
Two Electron Energy	1844.86700521	Eh
Potential Energy	-2339.54653258	Eh
Kinetic Energy	1167.82221138	Eh
Virial Ratio	2.00334136
Dispersion correction	-0.019915576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.81379	-10.86461	-0.05081
y	-13.49927	12.12097	-1.37830
z	-10.34451	9.31645	-1.02806
μ [Debye]			4.37249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.7243212	Eh
Final Single Point Energy	-1171.74423678
CPCM Dielectric	-0.02487397	Eh
Nuclear Repulsion	1432.20531655	Eh
Dispersion correction	-0.019915576	Eh

Report data

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