dimethenamid_CONF63_octanol

Title:	dimethenamid_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368241
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_CONF63_octanol
Cl	0.114138	3.206768	0.292506
S	2.941386	-0.260341	-1.215770
O	-3.330045	-1.794664	-1.051336
O	-2.076508	1.103638	1.652611
N	-0.508597	-0.169843	0.629759
C	-1.494329	-1.229144	0.346859
C	0.833137	-0.307370	0.193750
C	-2.237122	-0.919019	-0.950791
C	-0.866293	-2.610843	0.316845
C	1.866401	-0.853986	1.029902
C	1.264067	0.073309	-1.046477
C	-0.921128	0.932813	1.301156
C	3.057916	-0.882776	0.379429
C	1.668658	-1.292688	2.444251
C	0.512444	0.703632	-2.166806
C	0.118862	1.994588	1.611028
C	-4.028654	-1.654740	-2.261444
H	-2.218073	-1.201874	1.163592
H	-2.577093	0.125935	-0.954525
H	-1.560827	-1.046362	-1.807732
H	-0.126073	-2.718528	-0.477029
H	-1.644773	-3.352979	0.143478
H	-0.397382	-2.860976	1.267191
H	4.007589	-1.228757	0.760393
H	1.250967	-2.298766	2.505895
H	2.615469	-1.301912	2.982872
H	0.988053	-0.631422	2.983080
H	-0.452887	1.076080	-1.832482
H	1.059335	1.549929	-2.582987
H	0.338804	-0.003277	-2.979816
H	-0.169814	2.504948	2.526927
H	1.134425	1.623865	1.714002
H	-4.440266	-0.646006	-2.389043
H	-4.857638	-2.362858	-2.255265
H	-3.396475	-1.873117	-3.131024

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	1.791062
S2	C11	1.718541
S2	C13	1.716294
O3	C17	1.404277
O3	C8	1.404046
O4	C12	1.219674
N5	C12	1.355288
N5	C6	1.474388
N5	C7	1.417486
C6	H18	1.091605
C6	C9	1.518032
C6	C8	1.527028
C7	C11	1.367033
C7	C10	1.437210
C8	H20	1.099063
C8	H19	1.098874
C9	H22	1.089428
C9	H23	1.088853
C9	H21	1.090760
C10	C14	1.493969
C10	C13	1.357811
C11	C15	1.489087
C12	C16	1.518211
C13	H24	1.080146
C14	H25	1.091081
C14	H26	1.089334
C14	H27	1.091253
C15	H29	1.090190
C15	H30	1.091264
C15	H28	1.087361
C16	H31	1.087507
C16	H32	1.086005
C17	H35	1.097045
C17	H34	1.090268
C17	H33	1.096928

Solvation input


CPCM Dielectric	-0.02546009Eh
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	-1531.81275836	Eh
Nuclear Repulsion	1585.99190953	Eh
Electronic Energy	-3117.80466789	Eh
One Electron Energy	-5254.40625395	Eh
Two Electron Energy	2136.60158606	Eh
Potential Energy	-3059.21770756	Eh
Kinetic Energy	1527.40494920	Eh
Virial Ratio	2.00288582
Dispersion correction	-0.020751591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.64144	11.17282	1.53139
y	-18.30346	17.26637	-1.03709
z	-2.66508	2.17074	-0.49434
μ [Debye]			4.86612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81275836	Eh
Final Single Point Energy	-1531.83350995
CPCM Dielectric	-0.02546009	Eh
Nuclear Repulsion	1585.99190953	Eh
Dispersion correction	-0.020751591	Eh

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