dimethenamid_CONF59_water

Title:	dimethenamid_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368217
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_CONF59_water
Cl	-0.006236	3.353252	0.773633
S	2.308133	-0.089362	-1.721733
O	-1.900691	-1.340063	-1.749151
O	-2.014999	1.162613	2.080376
N	-0.732272	-0.128362	0.737505
C	-1.814087	-1.137156	0.638876
C	0.487932	-0.286531	0.032312
C	-1.648261	-2.046693	-0.561768
C	-1.915488	-1.989355	1.899703
C	1.587873	-1.061445	0.532759
C	0.730106	0.311047	-1.173949
C	-0.941284	0.940279	1.535194
C	2.637447	-1.035325	-0.328484
C	1.595155	-1.770895	1.845521
C	-0.132760	1.212419	-1.985533
C	0.218405	1.887365	1.776866
C	-1.498457	-2.048304	-2.896824
H	-2.750040	-0.588417	0.512010
H	-0.647504	-2.499961	-0.569353
H	-2.362177	-2.873764	-0.449080
H	-2.847831	-2.554198	1.881539
H	-1.915473	-1.387386	2.805817
H	-1.095908	-2.703954	1.966635
H	3.596886	-1.516618	-0.209934
H	1.061582	-2.720904	1.795038
H	2.614459	-1.986744	2.161963
H	1.120951	-1.173735	2.625811
H	0.352457	2.173559	-2.153600
H	-0.348614	0.781080	-2.963722
H	-1.079577	1.404643	-1.487143
H	0.190877	2.198446	2.818793
H	1.198794	1.478794	1.554582
H	-2.014791	-3.011006	-2.988811
H	-0.419382	-2.240913	-2.900706
H	-1.744797	-1.445186	-3.769869

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	1.790465
S2	C11	1.717721
S2	C13	1.715936
O3	C17	1.407320
O3	C8	1.404609
O4	C12	1.224549
N5	C12	1.349810
N5	C6	1.482470
N5	C7	1.418172
C6	H18	1.092345
C6	C9	1.525192
C6	C8	1.515355
C7	C10	1.435552
C7	C11	1.367777
C8	H20	1.098372
C8	H19	1.098646
C9	H23	1.089423
C9	H21	1.090248
C9	H22	1.087846
C10	C13	1.357950
C10	C14	1.492219
C11	C15	1.488515
C12	C16	1.516659
C13	H24	1.079917
C14	H25	1.090764
C14	H26	1.088902
C14	H27	1.091019
C15	H28	1.089712
C15	H29	1.090642
C15	H30	1.087109
C16	H32	1.085128
C16	H31	1.087723
C17	H34	1.096137
C17	H35	1.089331
C17	H33	1.096293

Solvation input


CPCM Dielectric	-0.03222980Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80452501	Eh
Nuclear Repulsion	1615.59292055	Eh
Electronic Energy	-3147.39744556	Eh
One Electron Energy	-5313.92934359	Eh
Two Electron Energy	2166.53189803	Eh
Potential Energy	-3059.21451380	Eh
Kinetic Energy	1527.40998879	Eh
Virial Ratio	2.00287712
Dispersion correction	-0.022233430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94879	7.60889	1.66010
y	-22.47572	20.02075	-2.45498
z	-0.63011	0.18624	-0.44387
μ [Debye]			7.61685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80452501	Eh
Final Single Point Energy	-1531.82675844
CPCM Dielectric	-0.0322298	Eh
Nuclear Repulsion	1615.59292055	Eh
Dispersion correction	-0.022233430	Eh

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