dimethachlor_CONF26_water

Title:	dimethachlor_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368300
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_CONF26_water
Cl	-1.589343	2.711113	0.437666
O	3.326773	-0.633177	-0.104306
O	1.802295	2.151773	0.091534
N	0.547101	0.345140	-0.437818
C	-0.578759	-0.492657	-0.184359
C	1.457918	-0.079232	-1.496827
C	-1.647226	-0.469291	-1.091046
C	-0.578177	-1.351562	0.921066
C	2.432855	-1.150229	-1.061918
C	0.803287	1.468267	0.265909
C	-2.727453	-1.313907	-0.862226
C	-1.680955	-2.180811	1.113034
C	-1.650203	0.417301	-2.300108
C	0.530782	-1.383563	1.931341
C	-2.746608	-2.165108	0.231157
C	-0.231556	1.905336	1.287060
C	4.141085	-1.637175	0.456287
H	1.986817	0.789114	-1.887329
H	0.867918	-0.482886	-2.319979
H	2.972012	-1.504707	-1.950616
H	1.885069	-2.013591	-0.659363
H	-3.563868	-1.298625	-1.550212
H	-1.695080	-2.847786	1.966543
H	-1.087759	1.336513	-2.151692
H	-1.216469	-0.095328	-3.161610
H	-2.669690	0.688307	-2.571563
H	1.456906	-0.943758	1.572119
H	0.244974	-0.838694	2.834444
H	0.742290	-2.408253	2.235812
H	-3.595086	-2.816496	0.395641
H	-0.650339	1.097357	1.878864
H	0.217337	2.636701	1.953254
H	4.776741	-2.117445	-0.296214
H	3.547093	-2.417432	0.946313
H	4.783471	-1.173031	1.203834

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	1.792856
O2	C9	1.408351
O2	C17	1.409035
O3	C10	1.222949
N4	C6	1.459856
N4	C10	1.349917
N4	C5	1.426081
C5	C7	1.401517
C5	C8	1.399887
C6	C9	1.512178
C6	H18	1.089151
C6	H19	1.090237
C7	C13	1.499295
C7	C11	1.390189
C8	C12	1.393063
C8	C14	1.500490
C9	H20	1.098239
C9	H21	1.098869
C10	C16	1.518117
C11	H22	1.083120
C11	C15	1.385784
C12	H23	1.083297
C12	C15	1.383318
C13	H25	1.092291
C13	H26	1.089259
C13	H24	1.087806
C14	H28	1.092778
C14	H29	1.089692
C14	H27	1.086358
C15	H30	1.082255
C16	H32	1.086377
C16	H31	1.085560
C17	H34	1.096245
C17	H33	1.095890
C17	H35	1.089457

Solvation input


CPCM Dielectric	-0.03708511Eh
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	-1171.71674647	Eh
Nuclear Repulsion	1429.15227103	Eh
Electronic Energy	-2600.86901750	Eh
One Electron Energy	-4442.69229933	Eh
Two Electron Energy	1841.82328183	Eh
Potential Energy	-2339.54806008	Eh
Kinetic Energy	1167.83131361	Eh
Virial Ratio	2.00332705
Dispersion correction	-0.019671184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88277	-10.65420	-0.77143
y	-17.70863	14.96580	-2.74283
z	-1.94005	1.95266	0.01261
μ [Debye]			7.24229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71674647	Eh
Final Single Point Energy	-1171.73641765
CPCM Dielectric	-0.03708511	Eh
Nuclear Repulsion	1429.15227103	Eh
Dispersion correction	-0.019671184	Eh

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