dimethenamid_CONF49_water

Title:	dimethenamid_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368218
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_CONF49_water
Cl	0.677918	2.384638	2.185362
S	2.581022	-0.165687	-1.674904
O	-2.962913	-0.684861	-1.220834
O	-2.361281	1.052239	1.354151
N	-0.675746	-0.200293	0.495912
C	-1.486354	-1.433940	0.522100
C	0.633141	-0.254371	-0.049617
C	-2.096994	-1.724923	-0.839111
C	-0.702934	-2.645540	0.997285
C	1.796214	-0.586963	0.726949
C	0.902569	0.008231	-1.366641
C	-1.233278	0.968611	0.889521
C	2.914786	-0.579338	-0.044816
C	1.811393	-0.895998	2.190373
C	-0.013363	0.470360	-2.445751
C	-0.396540	2.229310	0.760384
C	-3.493009	-0.878093	-2.511524
H	-2.292731	-1.262576	1.233823
H	-1.301853	-1.871885	-1.584097
H	-2.644645	-2.674700	-0.771169
H	-1.371311	-3.506036	1.024700
H	-0.321358	-2.500791	2.004810
H	0.128621	-2.895630	0.338259
H	3.927474	-0.788546	0.266429
H	2.671609	-0.433323	2.672073
H	0.917745	-0.533064	2.692913
H	1.877116	-1.969432	2.370025
H	-0.124813	-0.277037	-3.231971
H	-1.001586	0.688710	-2.049207
H	0.360137	1.381476	-2.913587
H	0.225278	2.264338	-0.128138
H	-1.063805	3.086220	0.762556
H	-4.092590	-1.793423	-2.573793
H	-2.708001	-0.935947	-3.273989
H	-4.135611	-0.029490	-2.742792

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	1.791410
S2	C11	1.715365
S2	C13	1.714553
O3	C17	1.408624
O3	C8	1.406150
O4	C12	1.222810
N5	C12	1.353553
N5	C6	1.476366
N5	C7	1.419053
C6	H18	1.089109
C6	C9	1.519053
C6	C8	1.520016
C7	C11	1.369709
C7	C10	1.437502
C8	H19	1.099478
C8	H20	1.098460
C9	H21	1.089923
C9	H22	1.087041
C9	H23	1.090112
C10	C13	1.359001
C10	C14	1.495775
C11	C15	1.488950
C12	C16	1.518608
C13	H24	1.079897
C14	H25	1.089071
C14	H27	1.090346
C14	H26	1.087600
C15	H30	1.090186
C15	H28	1.090489
C15	H29	1.086972
C16	H31	1.085060
C16	H32	1.086067
C17	H34	1.095873
C17	H35	1.089288
C17	H33	1.095994

Solvation input


CPCM Dielectric	-0.03499257Eh
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	-1531.80510540	Eh
Nuclear Repulsion	1611.13002300	Eh
Electronic Energy	-3142.93512840	Eh
One Electron Energy	-5305.27097257	Eh
Two Electron Energy	2162.33584417	Eh
Potential Energy	-3059.22396681	Eh
Kinetic Energy	1527.41886141	Eh
Virial Ratio	2.00287167
Dispersion correction	-0.021558072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47824	11.58537	1.10713
y	-16.61132	15.08627	-1.52505
z	-9.14256	7.31271	-1.82985
μ [Debye]			6.67670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.8051054	Eh
Final Single Point Energy	-1531.82666347
CPCM Dielectric	-0.03499257	Eh
Nuclear Repulsion	1611.130023	Eh
Dispersion correction	-0.021558072	Eh

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