dimethachlor_CONF49_water

Title:	dimethachlor_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368296
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_CONF49_water
Cl	-1.990191	2.849592	0.101397
O	2.594388	-1.684266	-0.221242
O	1.274253	2.852306	0.225535
N	0.739046	0.682078	-0.080846
C	-0.209600	-0.375857	0.050471
C	1.933593	0.510374	-0.920648
C	-1.095526	-0.624132	-1.001408
C	-0.218823	-1.143230	1.220592
C	2.217462	-0.912726	-1.335650
C	0.508507	1.914478	0.412298
C	-2.005326	-1.669579	-0.863753
C	-1.144743	-2.177102	1.320051
C	-1.068166	0.186260	-2.262592
C	0.695698	-0.839275	2.369075
C	-2.029147	-2.441192	0.285813
C	-0.764644	2.142897	1.204688
C	2.636768	-3.061312	-0.510566
H	2.799299	0.901999	-0.383460
H	1.828171	1.104934	-1.831683
H	3.029416	-0.871759	-2.073979
H	1.358421	-1.361787	-1.848294
H	-2.701489	-1.875217	-1.667476
H	-1.169243	-2.781265	2.218491
H	-1.996555	0.061505	-2.818000
H	-0.933759	1.250297	-2.074445
H	-0.255555	-0.129333	-2.920955
H	0.711147	-1.668410	3.074994
H	1.718650	-0.648859	2.050898
H	0.364432	0.043749	2.921419
H	-2.741923	-3.250375	0.378727
H	-1.203747	1.254488	1.645214
H	-0.567294	2.870762	1.987766
H	3.368846	-3.296657	-1.291604
H	1.660825	-3.440005	-0.835374
H	2.924517	-3.587627	0.398715

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	1.794055
O2	C17	1.407750
O2	C9	1.406859
O3	C10	1.225059
N4	C6	1.470269
N4	C10	1.347275
N4	C5	1.427025
C5	C7	1.397482
C5	C8	1.399332
C6	H18	1.091507
C6	H19	1.092978
C6	C9	1.509312
C7	C11	1.392711
C7	C13	1.499356
C8	C12	1.391442
C8	C14	1.499250
C9	H20	1.098216
C9	H21	1.096545
C10	C16	1.516895
C11	H22	1.083005
C11	C15	1.384722
C12	H23	1.082962
C12	C15	1.386204
C13	H25	1.088871
C13	H24	1.089012
C13	H26	1.092418
C14	H29	1.092956
C14	H28	1.088083
C14	H27	1.089048
C15	H30	1.082340
C16	H32	1.087173
C16	H31	1.084502
C17	H35	1.089311
C17	H33	1.096059
C17	H34	1.096072

Solvation input


CPCM Dielectric	-0.03274124Eh
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	-1171.71510346	Eh
Nuclear Repulsion	1437.45756213	Eh
Electronic Energy	-2609.17266559	Eh
One Electron Energy	-4459.01886359	Eh
Two Electron Energy	1849.84619800	Eh
Potential Energy	-2339.53242202	Eh
Kinetic Energy	1167.81731856	Eh
Virial Ratio	2.00333767
Dispersion correction	-0.020567643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21210	-10.56955	-0.35745
y	-18.98911	16.31262	-2.67649
z	-2.95837	2.68842	-0.26995
μ [Debye]			6.89771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71510346	Eh
Final Single Point Energy	-1171.7356711
CPCM Dielectric	-0.03274124	Eh
Nuclear Repulsion	1437.45756213	Eh
Dispersion correction	-0.020567643	Eh

Report data

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