dimethenamid_CONF90_water

Title:	dimethenamid_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368213
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_CONF90_water
Cl	-0.356373	3.594757	1.500492
S	3.181634	-0.586030	-1.292886
O	-3.247237	-1.857877	-1.461637
O	-1.969322	1.249166	1.013580
N	-0.397460	-0.170451	0.220747
C	-1.392931	-1.241145	0.029845
C	0.968078	-0.400457	-0.074859
C	-2.133531	-1.010583	-1.294767
C	-0.773532	-2.625284	0.080479
C	1.898623	-0.892158	0.901177
C	1.515113	-0.177026	-1.307978
C	-0.810298	1.022796	0.711439
C	3.136496	-1.042029	0.361389
C	1.554902	-1.176408	2.328901
C	0.868093	0.362957	-2.534488
C	0.286156	2.068734	0.855465
C	-4.366047	-1.490197	-0.683329
H	-2.096524	-1.160727	0.860394
H	-2.437928	0.040123	-1.379672
H	-1.454856	-1.223805	-2.124456
H	-0.274809	-2.816476	1.029329
H	-0.061722	-2.793921	-0.727802
H	-1.564351	-3.367692	-0.017984
H	4.032857	-1.388741	0.854558
H	2.250592	-0.682834	3.006985
H	0.552468	-0.830754	2.577387
H	1.594016	-2.244297	2.546377
H	0.659403	-0.424013	-3.260631
H	-0.075115	0.848280	-2.289409
H	1.500382	1.102034	-3.026317
H	1.068548	1.723857	1.530940
H	0.746332	2.280675	-0.108675
H	-4.213989	-1.650655	0.388385
H	-5.205507	-2.109462	-0.998313
H	-4.638124	-0.439731	-0.835191

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	1.776978
S2	C11	1.716043
S2	C13	1.716566
O3	C17	1.411626
O3	C8	1.409288
O4	C12	1.218962
N5	C12	1.354641
N5	C6	1.474378
N5	C7	1.415973
C6	C9	1.517254
C6	C8	1.535006
C6	H18	1.091477
C7	C11	1.367388
C7	C10	1.435385
C8	H20	1.092908
C8	H19	1.097201
C9	H21	1.088850
C9	H23	1.089155
C9	H22	1.090151
C10	C14	1.495773
C10	C13	1.358735
C11	C15	1.488134
C12	C16	1.522150
C13	H24	1.080226
C14	H27	1.090510
C14	H26	1.089080
C14	H25	1.089678
C15	H29	1.088689
C15	H30	1.089917
C15	H28	1.090943
C16	H32	1.089150
C16	H31	1.089653
C17	H34	1.089678
C17	H33	1.094276
C17	H35	1.095704

Solvation input


CPCM Dielectric	-0.03392559Eh
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	-1531.80510457	Eh
Nuclear Repulsion	1565.19720745	Eh
Electronic Energy	-3097.00231202	Eh
One Electron Energy	-5212.39058452	Eh
Two Electron Energy	2115.38827250	Eh
Potential Energy	-3059.20268466	Eh
Kinetic Energy	1527.39758009	Eh
Virial Ratio	2.00288564
Dispersion correction	-0.020443771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69809	10.47022	1.77213
y	-19.13229	17.88413	-1.24815
z	-3.72986	3.35030	-0.37956
μ [Debye]			5.59334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80510457	Eh
Final Single Point Energy	-1531.82554834
CPCM Dielectric	-0.03392559	Eh
Nuclear Repulsion	1565.19720745	Eh
Dispersion correction	-0.020443771	Eh

Report data

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