dimethenamid_CONF119_water

Title:	dimethenamid_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368229
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_CONF119_water
Cl	0.049754	3.450637	2.166158
S	2.818427	-0.333509	-1.705785
O	-2.436374	-2.697402	-1.432896
O	-1.878370	1.466509	1.358024
N	-0.536338	0.010788	0.266802
C	-1.660224	-0.917747	0.041160
C	0.762551	-0.275823	-0.223145
C	-1.365042	-1.825511	-1.157696
C	-1.992893	-1.733162	1.283263
C	1.732976	-1.042637	0.504286
C	1.204064	0.180111	-1.434342
C	-0.774708	1.159634	0.941404
C	2.892624	-1.147869	-0.194726
C	1.503118	-1.631188	1.855993
C	0.485505	1.024641	-2.426345
C	0.440242	2.057750	1.133125
C	-3.537701	-2.074035	-2.057784
H	-2.521585	-0.294350	-0.209072
H	-1.130365	-1.222599	-2.044101
H	-0.500905	-2.460294	-0.946796
H	-2.946132	-2.245064	1.155604
H	-2.084094	-1.102687	2.165948
H	-1.233622	-2.489162	1.482362
H	3.796712	-1.657105	0.103903
H	2.447938	-1.854279	2.348294
H	0.941298	-0.952888	2.498674
H	0.938685	-2.561918	1.796539
H	-0.516285	1.263334	-2.072588
H	1.008036	1.965663	-2.603058
H	0.386881	0.520633	-3.388500
H	1.263435	1.517932	1.599001
H	0.790782	2.442585	0.176072
H	-3.231967	-1.509139	-2.945431
H	-4.079555	-1.394691	-1.392560
H	-4.226069	-2.858403	-2.370882

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	1.777575
S2	C13	1.718135
S2	C11	1.715708
O3	C8	1.408432
O3	C17	1.411380
O4	C12	1.218940
N5	C12	1.353424
N5	C6	1.475199
N5	C7	1.417500
C6	H18	1.092329
C6	C8	1.532457
C6	C9	1.522626
C7	C11	1.367409
C7	C10	1.434881
C8	H20	1.092777
C8	H19	1.097401
C9	H23	1.089802
C9	H21	1.089498
C9	H22	1.088554
C10	C13	1.358115
C10	C14	1.492092
C11	C15	1.487827
C12	C16	1.522982
C13	H24	1.079757
C14	H27	1.090127
C14	H25	1.088492
C14	H26	1.090308
C15	H29	1.090774
C15	H30	1.090639
C15	H28	1.088899
C16	H32	1.089462
C16	H31	1.089078
C17	H34	1.094366
C17	H33	1.095672
C17	H35	1.089548

Solvation input


CPCM Dielectric	-0.03568234Eh
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	-1531.80413823	Eh
Nuclear Repulsion	1567.81904551	Eh
Electronic Energy	-3099.62318374	Eh
One Electron Energy	-5217.43554973	Eh
Two Electron Energy	2117.81236600	Eh
Potential Energy	-3059.20848566	Eh
Kinetic Energy	1527.40434744	Eh
Virial Ratio	2.00288057
Dispersion correction	-0.020462395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48774	11.91352	1.42577
y	-18.74201	17.67233	-1.06968
z	-7.16784	5.64354	-1.52430
μ [Debye]			5.96134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80413823	Eh
Final Single Point Energy	-1531.82460062
CPCM Dielectric	-0.03568234	Eh
Nuclear Repulsion	1567.81904551	Eh
Dispersion correction	-0.020462395	Eh

Report data

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