dimethenamid_CONF100_octanol

Title:	dimethenamid_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368256
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF100_octanol
Cl	-0.138762	3.411275	2.116519
S	2.548364	-0.260207	-1.893557
O	-1.458257	-1.790605	-1.984183
O	-1.966823	1.263020	1.537396
N	-0.601617	-0.152204	0.421454
C	-1.648029	-1.195823	0.410954
C	0.653910	-0.349049	-0.205921
C	-1.407161	-2.251178	-0.661180
C	-1.789467	-1.891273	1.760252
C	1.753079	-1.033361	0.415774
C	0.935776	0.132828	-1.455214
C	-0.884261	1.022747	1.037530
C	2.839251	-1.055380	-0.400009
C	1.719005	-1.627020	1.784830
C	0.072793	0.925683	-2.371862
C	0.255065	2.034968	1.061793
C	-2.753715	-1.510208	-2.452668
H	-2.591616	-0.689090	0.194987
H	-0.427695	-2.717470	-0.524110
H	-2.153452	-3.042044	-0.499751
H	-1.857922	-1.181234	2.581789
H	-0.954493	-2.563052	1.961116
H	-2.702441	-2.488307	1.771171
H	3.804889	-1.495032	-0.197702
H	1.242809	-2.609104	1.786828
H	2.727051	-1.754974	2.178078
H	1.165764	-0.997820	2.483340
H	-0.089930	0.411765	-3.320224
H	-0.902121	1.112410	-1.925194
H	0.522425	1.893271	-2.601702
H	1.179360	1.589383	1.426792
H	0.446483	2.429159	0.063944
H	-2.678586	-1.279421	-3.515546
H	-3.218755	-0.651799	-1.955795
H	-3.425348	-2.369885	-2.337467

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	1.778136
S2	C11	1.716701
S2	C13	1.716858
O3	C8	1.401811
O3	C17	1.405814
O4	C12	1.216362
N5	C12	1.356447
N5	C6	1.477914
N5	C7	1.417285
C6	H18	1.092601
C6	C9	1.524553
C6	C8	1.523569
C7	C10	1.436301
C7	C11	1.368352
C8	H19	1.093421
C8	H20	1.099308
C9	H22	1.090328
C9	H23	1.090913
C9	H21	1.088009
C10	C14	1.492617
C10	C13	1.358586
C11	C15	1.487818
C12	C16	1.524219
C13	H24	1.080129
C14	H25	1.091447
C14	H26	1.089575
C14	H27	1.090818
C15	H30	1.091431
C15	H28	1.090862
C15	H29	1.088502
C16	H32	1.089830
C16	H31	1.089078
C17	H33	1.090237
C17	H35	1.096999
C17	H34	1.095450

Solvation input


CPCM Dielectric	-0.02768009Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81232086	Eh
Nuclear Repulsion	1591.90276198	Eh
Electronic Energy	-3123.71508285	Eh
One Electron Energy	-5266.28340069	Eh
Two Electron Energy	2142.56831785	Eh
Potential Energy	-3059.20837905	Eh
Kinetic Energy	1527.39605819	Eh
Virial Ratio	2.00289137
Dispersion correction	-0.021268676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27125	10.01227	0.74102
y	-20.18602	18.39103	-1.79500
z	-4.94070	3.98013	-0.96057
μ [Debye]			5.50686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81232086	Eh
Final Single Point Energy	-1531.83358954
CPCM Dielectric	-0.02768009	Eh
Nuclear Repulsion	1591.90276198	Eh
Dispersion correction	-0.021268676	Eh

Report data

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