dimethenamid_CONF2_gas

Title:	dimethenamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368279
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_CONF2_gas
Cl	0.715504	2.368816	2.033187
S	2.760883	-0.171493	-1.585827
O	-2.707608	-0.724196	-1.671966
O	-2.366098	1.034347	1.154012
N	-0.639870	-0.208888	0.356641
C	-1.454622	-1.432458	0.335137
C	0.699053	-0.260273	-0.102287
C	-1.957728	-1.740810	-1.077620
C	-0.720112	-2.647988	0.881275
C	1.806237	-0.590500	0.752344
C	1.065178	-0.000325	-1.397642
C	-1.229911	0.961921	0.740424
C	2.975575	-0.582783	0.062332
C	1.714986	-0.885377	2.216439
C	0.230255	0.453333	-2.547093
C	-0.391553	2.228288	0.638880
C	-4.030826	-0.623008	-1.210496
H	-2.305730	-1.235733	0.986886
H	-1.098225	-1.925182	-1.729666
H	-2.531067	-2.679812	-1.037142
H	-1.383372	-3.513108	0.851239
H	-0.426494	-2.504121	1.918303
H	0.169655	-2.895687	0.300851
H	3.962435	-0.785571	0.448256
H	1.816838	-1.952827	2.416229
H	2.504241	-0.371254	2.762878
H	0.766549	-0.555780	2.634534
H	0.579201	1.413350	-2.931891
H	0.263445	-0.255634	-3.375759
H	-0.812006	0.565169	-2.258672
H	0.210395	2.280928	-0.264600
H	-1.070848	3.075594	0.675321
H	-4.528550	0.133643	-1.815430
H	-4.094210	-0.314044	-0.164232
H	-4.573452	-1.569111	-1.331789

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	1.785893
S2	C11	1.714680
S2	C13	1.712215
O3	C17	1.405026
O3	C8	1.396091
O4	C12	1.211289
N5	C12	1.366101
N5	C6	1.470172
N5	C7	1.416323
C6	H18	1.089891
C6	C9	1.521606
C6	C8	1.531039
C7	C11	1.370972
C7	C10	1.437115
C8	H19	1.094487
C8	H20	1.100945
C9	H22	1.087353
C9	H21	1.090527
C9	H23	1.090840
C10	C14	1.496280
C10	C13	1.357766
C11	C15	1.491355
C12	C16	1.522117
C13	H24	1.078867
C14	H25	1.090752
C14	H27	1.087644
C14	H26	1.088963
C15	H28	1.091543
C15	H29	1.091065
C15	H30	1.087199
C16	H31	1.086917
C16	H32	1.086599
C17	H33	1.089126
C17	H34	1.092769
C17	H35	1.097390

Total SCF energy

	Value	Units
Total Energy	-1531.79227640	Eh
Nuclear Repulsion	1617.69162737	Eh
Electronic Energy	-3149.48390377	Eh
One Electron Energy	-5318.05647207	Eh
Two Electron Energy	2168.57256830	Eh
Potential Energy	-3059.24722627	Eh
Kinetic Energy	1527.45494987	Eh
Virial Ratio	2.00283958
Dispersion correction	-0.021870103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64351	12.99692	0.35340
y	-15.77972	14.91540	-0.86433
z	-4.90865	4.38511	-0.52354
μ [Debye]			2.72109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.7922764	Eh
Final Single Point Energy	-1531.8141465
Nuclear Repulsion	1617.69162737	Eh
Dispersion correction	-0.021870103	Eh

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