dimethenamid_CONF7_octanol

Title:	dimethenamid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368240
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_CONF7_octanol
Cl	0.196350	3.151597	0.101164
S	3.089343	-0.310772	-1.092817
O	-3.368360	-1.699205	-1.337623
O	-2.164557	1.063182	1.378070
N	-0.503989	-0.148506	0.436043
C	-1.447912	-1.232507	0.104663
C	0.872437	-0.284851	0.135003
C	-2.245379	-0.870881	-1.157340
C	-0.754929	-2.573797	-0.049372
C	1.822202	-0.813298	1.073068
C	1.408233	0.038437	-1.080010
C	-0.984980	0.933582	1.094164
C	3.064803	-0.874880	0.527254
C	1.493888	-1.226468	2.472970
C	0.741170	0.589793	-2.290391
C	0.004617	2.018733	1.476353
C	-4.479873	-1.334250	-0.552712
H	-2.135720	-1.308175	0.949639
H	-2.544264	0.184470	-1.132835
H	-1.611101	-1.010024	-2.036718
H	-0.216792	-2.864384	0.852869
H	-0.059125	-2.590976	-0.889440
H	-1.509780	-3.338695	-0.231834
H	3.974216	-1.219600	0.997787
H	0.470182	-0.971049	2.744666
H	1.605693	-2.303068	2.609238
H	2.153141	-0.740981	3.193297
H	0.585551	-0.183487	-3.045062
H	-0.227970	1.015796	-2.041484
H	1.336424	1.378763	-2.750425
H	-0.404674	2.583145	2.310531
H	0.991317	1.651356	1.744499
H	-4.298899	-1.425305	0.523484
H	-5.299739	-2.004795	-0.810861
H	-4.801483	-0.305720	-0.754422

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	1.792006
S2	C11	1.717044
S2	C13	1.715649
O3	C17	1.408808
O3	C8	1.407021
O4	C12	1.220164
N5	C12	1.354766
N5	C6	1.475080
N5	C7	1.415544
C6	C9	1.517567
C6	H18	1.092149
C6	C8	1.536027
C7	C11	1.366693
C7	C10	1.435714
C8	H20	1.093149
C8	H19	1.097132
C9	H21	1.089987
C9	H23	1.090028
C9	H22	1.090941
C10	C14	1.496070
C10	C13	1.358588
C11	C15	1.487948
C12	C16	1.517539
C13	H24	1.080400
C14	H26	1.090934
C14	H25	1.089510
C14	H27	1.090497
C15	H30	1.090152
C15	H28	1.091654
C15	H29	1.087504
C16	H32	1.086483
C16	H31	1.087167
C17	H34	1.090161
C17	H33	1.095098
C17	H35	1.096355

Solvation input


CPCM Dielectric	-0.02407831Eh
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	-1531.81104177	Eh
Nuclear Repulsion	1593.26055837	Eh
Electronic Energy	-3125.07160014	Eh
One Electron Energy	-5268.90818619	Eh
Two Electron Energy	2143.83658605	Eh
Potential Energy	-3059.21151830	Eh
Kinetic Energy	1527.40047653	Eh
Virial Ratio	2.00288763
Dispersion correction	-0.021444095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25282	12.58247	1.32964
y	-17.32191	16.43517	-0.88674
z	2.07157	-1.49056	0.58102
μ [Debye]			4.32243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81104177	Eh
Final Single Point Energy	-1531.83248587
CPCM Dielectric	-0.02407831	Eh
Nuclear Repulsion	1593.26055837	Eh
Dispersion correction	-0.021444095	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License