dimethachlor_CONF89_octanol

Title:	dimethachlor_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368310
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_CONF89_octanol
Cl	-0.935130	3.519563	1.299108
O	2.837969	-1.627257	-0.283993
O	1.128334	2.332168	-0.324208
N	0.360438	0.219309	-0.506682
C	-0.689925	-0.718809	-0.271388
C	1.410897	-0.112351	-1.470281
C	-1.692972	-0.856534	-1.238838
C	-0.697955	-1.475720	0.905481
C	2.786018	-0.355614	-0.881842
C	0.278548	1.500302	-0.070754
C	-2.708004	-1.781532	-1.016142
C	-1.734889	-2.386772	1.092855
C	-1.688084	-0.027114	-2.487961
C	0.363945	-1.324990	1.952455
C	-2.728901	-2.543113	0.140975
C	-0.975462	1.839130	0.724771
C	4.055373	-1.863661	0.375960
H	1.491235	0.693446	-2.201785
H	1.094458	-1.000868	-2.017806
H	3.045309	0.430049	-0.161807
H	3.516665	-0.287930	-1.700659
H	-3.492924	-1.896958	-1.753765
H	-1.759719	-2.980195	1.998704
H	-0.907615	-0.345180	-3.182298
H	-2.639174	-0.114112	-3.011525
H	-1.520473	1.031426	-2.283083
H	0.145526	-1.954560	2.814067
H	1.341555	-1.611594	1.567803
H	0.455090	-0.299638	2.314738
H	-3.526745	-3.256317	0.305013
H	-1.862260	1.719499	0.101794
H	-1.093309	1.194993	1.594099
H	4.241907	-1.135046	1.174152
H	4.909470	-1.834908	-0.312113
H	4.009970	-2.856811	0.822871

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	1.776329
O2	C9	1.406129
O2	C17	1.404812
O3	C10	1.215885
N4	C6	1.463552
N4	C10	1.355611
N4	C5	1.427827
C5	C7	1.400368
C5	C8	1.399285
C6	C9	1.515386
C6	H18	1.091266
C6	H19	1.090587
C7	C11	1.391224
C7	C13	1.499423
C8	C12	1.392967
C8	C14	1.498835
C9	H21	1.099494
C9	H20	1.096790
C10	C16	1.523222
C11	H22	1.083287
C11	C15	1.385410
C12	H23	1.083203
C12	C15	1.385127
C13	H26	1.091135
C13	H25	1.089156
C13	H24	1.091971
C14	H27	1.089238
C14	H28	1.088954
C14	H29	1.091285
C15	H30	1.082647
C16	H31	1.090331
C16	H32	1.088362
C17	H35	1.090017
C17	H34	1.097157
C17	H33	1.096716

Solvation input


CPCM Dielectric	-0.02682662Eh
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	-1171.72577063	Eh
Nuclear Repulsion	1395.51940912	Eh
Electronic Energy	-2567.24517975	Eh
One Electron Energy	-4374.98741547	Eh
Two Electron Energy	1807.74223571	Eh
Potential Energy	-2339.53516749	Eh
Kinetic Energy	1167.80939686	Eh
Virial Ratio	2.00335361
Dispersion correction	-0.018433311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63564	-9.08346	-0.44781
y	-18.51012	16.43748	-2.07264
z	-5.34075	4.95024	-0.39050
μ [Debye]			5.48043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.72577063	Eh
Final Single Point Energy	-1171.74420394
CPCM Dielectric	-0.02682662	Eh
Nuclear Repulsion	1395.51940912	Eh
Dispersion correction	-0.018433311	Eh

Report data

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