dimethenamid_CONF79_octanol

Title:	dimethenamid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368239
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_CONF79_octanol
Cl	-0.816880	3.505305	0.873967
S	3.516709	-0.517365	-0.731357
O	-2.379455	-1.372663	1.318278
O	-2.058769	1.248705	-0.408024
N	-0.363909	-0.250068	-0.299294
C	-1.152405	-1.411181	-0.748728
C	1.036020	-0.446650	-0.199365
C	-2.504834	-1.569485	-0.063290
C	-1.327478	-1.443632	-2.260012
C	1.656082	-1.050425	0.946194
C	1.913051	-0.106629	-1.193298
C	-0.902697	0.982449	-0.147511
C	2.999872	-1.147592	0.780682
C	0.917522	-1.482741	2.168157
C	1.646869	0.549444	-2.503560
C	0.061104	2.036609	0.390641
C	-3.608243	-1.474206	1.991264
H	-0.546394	-2.273957	-0.461740
H	-3.250864	-0.893183	-0.493569
H	-2.846189	-2.592301	-0.281619
H	-0.363453	-1.477819	-2.766546
H	-1.879314	-0.576675	-2.623477
H	-1.878534	-2.338695	-2.553961
H	3.721795	-1.548296	1.477051
H	0.351058	-0.658002	2.603965
H	0.208949	-2.283052	1.952304
H	1.608024	-1.849479	2.926276
H	0.598936	0.828671	-2.596803
H	2.240827	1.456575	-2.624909
H	1.887873	-0.109232	-3.339407
H	0.609621	1.672054	1.258026
H	0.786682	2.323458	-0.369743
H	-4.331494	-0.727280	1.642242
H	-3.426735	-1.303354	3.052460
H	-4.064952	-2.464850	1.876320

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	1.778069
S2	C13	1.717722
S2	C11	1.718666
O3	C17	1.404685
O3	C8	1.401138
O4	C12	1.214604
N5	C12	1.353672
N5	C6	1.473737
N5	C7	1.417191
C6	H18	1.092700
C6	C9	1.521737
C6	C8	1.524451
C7	C11	1.368466
C7	C10	1.435732
C8	H20	1.100156
C8	H19	1.095027
C9	H21	1.089536
C9	H23	1.091424
C9	H22	1.090066
C10	C13	1.357427
C10	C14	1.491832
C11	C15	1.489319
C12	C16	1.526359
C13	H24	1.080123
C14	H26	1.090489
C14	H27	1.089052
C14	H25	1.091332
C15	H30	1.091136
C15	H28	1.088497
C15	H29	1.091054
C16	H31	1.089095
C16	H32	1.089463
C17	H35	1.096891
C17	H34	1.090079
C17	H33	1.096725

Solvation input


CPCM Dielectric	-0.02696642Eh
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	-1531.81350111	Eh
Nuclear Repulsion	1577.47258666	Eh
Electronic Energy	-3109.28608777	Eh
One Electron Energy	-5238.01354737	Eh
Two Electron Energy	2128.72745960	Eh
Potential Energy	-3059.21865685	Eh
Kinetic Energy	1527.40515574	Eh
Virial Ratio	2.00288617
Dispersion correction	-0.020043494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32321	10.50109	1.17788
y	-19.06769	17.12977	-1.93792
z	-2.74788	2.33342	-0.41446
μ [Debye]			5.85977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81350111	Eh
Final Single Point Energy	-1531.8335446
CPCM Dielectric	-0.02696642	Eh
Nuclear Repulsion	1577.47258666	Eh
Dispersion correction	-0.020043494	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License