dimethenamid_CONF19_water

Title:	dimethenamid_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368223
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_CONF19_water
Cl	1.168750	1.960300	2.306137
S	2.102051	0.114832	-2.007576
O	-1.901968	-1.436009	-1.796980
O	-2.260772	1.427964	1.706808
N	-0.870196	0.089503	0.532089
C	-1.880105	-0.994891	0.559382
C	0.342248	-0.061692	-0.186850
C	-1.650653	-2.013284	-0.539771
C	-1.940674	-1.700664	1.908912
C	1.468271	-0.810080	0.295931
C	0.533953	0.494399	-1.421562
C	-1.184983	1.249295	1.150920
C	2.487478	-0.792037	-0.601521
C	1.522666	-1.531647	1.600826
C	-0.384490	1.355260	-2.214814
C	-0.154932	2.364988	1.169804
C	-1.410405	-2.215594	-2.860669
H	-2.849551	-0.526986	0.373029
H	-0.633359	-2.423702	-0.485428
H	-2.333170	-2.854521	-0.359138
H	-1.991368	-0.994739	2.735454
H	-1.078676	-2.346578	2.067885
H	-2.834838	-2.322721	1.954370
H	3.454380	-1.263232	-0.505710
H	1.048846	-2.512149	1.532201
H	2.554319	-1.690578	1.911523
H	1.015391	-0.978081	2.389607
H	-0.535562	0.963054	-3.221100
H	-1.359986	1.429594	-1.738397
H	0.010906	2.367217	-2.316436
H	0.290567	2.573158	0.201140
H	-0.636153	3.267289	1.537197
H	-0.323600	-2.347482	-2.802529
H	-1.645050	-1.701604	-3.792254
H	-1.871602	-3.209581	-2.891499

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	1.790854
S2	C11	1.716512
S2	C13	1.716961
O3	C8	1.406051
O3	C17	1.407417
O4	C12	1.224033
N5	C12	1.351725
N5	C6	1.482083
N5	C7	1.417658
C6	H18	1.092469
C6	C9	1.524144
C6	C8	1.515886
C7	C11	1.367663
C7	C10	1.435650
C8	H19	1.098309
C8	H20	1.098243
C9	H22	1.088815
C9	H23	1.090207
C9	H21	1.088151
C10	C13	1.358134
C10	C14	1.492102
C11	C15	1.487907
C12	C16	1.518596
C13	H24	1.079863
C14	H25	1.091146
C14	H26	1.089082
C14	H27	1.089008
C15	H30	1.091202
C15	H28	1.090532
C15	H29	1.088160
C16	H31	1.086331
C16	H32	1.086599
C17	H34	1.089539
C17	H35	1.096204
C17	H33	1.096321

Solvation input


CPCM Dielectric	-0.02963533Eh
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	-1531.80406399	Eh
Nuclear Repulsion	1629.31040978	Eh
Electronic Energy	-3161.11447376	Eh
One Electron Energy	-5341.48856686	Eh
Two Electron Energy	2180.37409310	Eh
Potential Energy	-3059.21165189	Eh
Kinetic Energy	1527.40758790	Eh
Virial Ratio	2.00287839
Dispersion correction	-0.022530005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43007	11.36206	0.93199
y	-16.51315	15.08524	-1.42791
z	-6.58920	5.18325	-1.40594
μ [Debye]			5.61745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80406399	Eh
Final Single Point Energy	-1531.82659399
CPCM Dielectric	-0.02963533	Eh
Nuclear Repulsion	1629.31040978	Eh
Dispersion correction	-0.022530005	Eh

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