dimethenamid_CONF14_octanol

Title:	dimethenamid_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368248
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_CONF14_octanol
Cl	-0.536805	3.510667	1.393672
S	3.046562	-0.535236	-1.462233
O	-2.596059	-0.620637	-1.609162
O	-2.025193	1.060172	1.158311
N	-0.416718	-0.325357	0.354340
C	-1.317415	-1.490854	0.308930
C	0.932578	-0.468464	-0.057491
C	-1.877437	-1.711518	-1.094467
C	-0.645411	-2.767810	0.785798
C	1.989796	-0.820127	0.852088
C	1.355036	-0.263342	-1.343790
C	-0.887340	0.877439	0.772533
C	3.183888	-0.895580	0.209381
C	1.818828	-1.033897	2.322036
C	0.586972	0.197481	-2.533209
C	0.135669	2.006776	0.727074
C	-3.932430	-0.550700	-1.170950
H	-2.137007	-1.273225	0.993978
H	-1.054657	-1.912919	-1.786966
H	-2.501302	-2.615749	-1.076194
H	-1.374736	-3.578593	0.768371
H	-0.292089	-2.678417	1.810991
H	0.190391	-3.068542	0.152365
H	4.147085	-1.134488	0.636196
H	0.920226	-0.545938	2.699230
H	1.742779	-2.093034	2.572977
H	2.669142	-0.632987	2.873419
H	1.058951	1.067760	-2.991803
H	0.520158	-0.575628	-3.300466
H	-0.425390	0.482956	-2.257508
H	1.028439	1.760279	1.300453
H	0.443227	2.205709	-0.299083
H	-4.501673	-1.441025	-1.464016
H	-4.390441	0.317535	-1.645637
H	-4.027486	-0.431354	-0.087242

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	1.777150
S2	C11	1.717328
S2	C13	1.715517
O3	C17	1.408122
O3	C8	1.404048
O4	C12	1.215288
N5	C12	1.357604
N5	C6	1.473669
N5	C7	1.417986
C6	C9	1.519740
C6	H18	1.090130
C6	C8	1.527036
C7	C11	1.369347
C7	C10	1.438301
C8	H19	1.094113
C8	H20	1.098715
C9	H22	1.088048
C9	H21	1.090682
C9	H23	1.090982
C10	C14	1.495217
C10	C13	1.358168
C11	C15	1.488959
C12	C16	1.524472
C13	H24	1.080276
C14	H25	1.089892
C14	H27	1.089856
C14	H26	1.091112
C15	H28	1.091081
C15	H29	1.091258
C15	H30	1.087375
C16	H32	1.089571
C16	H31	1.089295
C17	H34	1.090382
C17	H35	1.094396
C17	H33	1.096633

Solvation input


CPCM Dielectric	-0.02717456Eh
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	-1531.81393281	Eh
Nuclear Repulsion	1587.20461780	Eh
Electronic Energy	-3119.01855061	Eh
One Electron Energy	-5257.07991741	Eh
Two Electron Energy	2138.06136680	Eh
Potential Energy	-3059.20896508	Eh
Kinetic Energy	1527.39503228	Eh
Virial Ratio	2.00289310
Dispersion correction	-0.020822938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.32089	8.68260	1.36171
y	-20.42642	18.26827	-2.15814
z	-2.66871	2.25572	-0.41299
μ [Debye]			6.57063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81393281	Eh
Final Single Point Energy	-1531.83475574
CPCM Dielectric	-0.02717456	Eh
Nuclear Repulsion	1587.2046178	Eh
Dispersion correction	-0.020822938	Eh

Report data

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