dimethenamid_CONF23_water

Title:	dimethenamid_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368222
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_CONF23_water
Cl	0.454985	3.288472	0.791970
S	2.254872	-0.113491	-1.732331
O	-1.099450	-2.523490	-0.925831
O	-2.033497	1.436405	2.001614
N	-0.861849	0.082532	0.617781
C	-2.077572	-0.706869	0.318213
C	0.366478	-0.175306	-0.041453
C	-1.986764	-1.435320	-1.007949
C	-2.430433	-1.649375	1.463371
C	1.367893	-1.063181	0.475466
C	0.700953	0.417884	-1.224977
C	-0.970100	1.103777	1.494845
C	2.444922	-1.115139	-0.348505
C	1.239223	-1.821599	1.753949
C	-0.082238	1.378981	-2.048102
C	0.296873	1.856236	1.856980
C	-0.716452	-3.007078	-2.189790
H	-2.893921	0.008226	0.193519
H	-2.998796	-1.780697	-1.258921
H	-1.692297	-0.742410	-1.805038
H	-2.607524	-1.103603	2.388215
H	-1.645931	-2.380139	1.651261
H	-3.346571	-2.191493	1.225368
H	3.350745	-1.687054	-0.212036
H	0.610430	-2.704442	1.628656
H	2.212728	-2.158302	2.107192
H	0.788837	-1.213541	2.540064
H	-1.006004	1.655635	-1.543499
H	0.477581	2.294769	-2.237167
H	-0.346431	0.949325	-3.015418
H	0.204680	2.217656	2.878148
H	1.208292	1.273356	1.765994
H	-0.219969	-2.234516	-2.788645
H	-1.570260	-3.383956	-2.764847
H	-0.016995	-3.828480	-2.038351

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	1.791800
S2	C11	1.718846
S2	C13	1.718835
O3	C17	1.406463
O3	C8	1.406479
O4	C12	1.224038
N5	C6	1.480161
N5	C12	1.350519
N5	C7	1.417694
C6	H18	1.092399
C6	C9	1.524538
C6	C8	1.515781
C7	C11	1.365459
C7	C10	1.434698
C8	H19	1.098399
C8	H20	1.096442
C9	H21	1.088377
C9	H22	1.088468
C9	H23	1.090801
C10	C13	1.357063
C10	C14	1.492070
C11	C15	1.488163
C12	C16	1.517418
C13	H24	1.079919
C14	H25	1.091096
C14	H26	1.088973
C14	H27	1.091127
C15	H29	1.089867
C15	H28	1.088350
C15	H30	1.090918
C16	H32	1.085685
C16	H31	1.087156
C17	H33	1.096346
C17	H34	1.096228
C17	H35	1.089438

Solvation input


CPCM Dielectric	-0.03065391Eh
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	-1531.80362636	Eh
Nuclear Repulsion	1628.15232977	Eh
Electronic Energy	-3159.95595613	Eh
One Electron Energy	-5339.18379526	Eh
Two Electron Energy	2179.22783913	Eh
Potential Energy	-3059.22285570	Eh
Kinetic Energy	1527.41922934	Eh
Virial Ratio	2.00287046
Dispersion correction	-0.022640151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31993	10.11331	0.79339
y	-20.66014	19.09459	-1.56555
z	-2.37651	1.24693	-1.12958
μ [Debye]			5.30522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80362636	Eh
Final Single Point Energy	-1531.82626651
CPCM Dielectric	-0.03065391	Eh
Nuclear Repulsion	1628.15232977	Eh
Dispersion correction	-0.022640151	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License