dimethenamid_CONF101_gas

Title:	dimethenamid_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368286
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_CONF101_gas
Cl	0.049743	3.419388	2.227326
S	2.320563	-0.320134	-2.006052
O	-1.761704	-1.530678	-1.855292
O	-1.928122	1.386329	1.680435
N	-0.683433	-0.074575	0.483886
C	-1.788398	-1.051858	0.489810
C	0.521273	-0.323771	-0.212669
C	-1.613767	-2.103154	-0.589537
C	-1.951566	-1.728900	1.847256
C	1.614192	-1.076128	0.334965
C	0.761155	0.154187	-1.471958
C	-0.889172	1.112296	1.132927
C	2.648676	-1.149951	-0.541726
C	1.618953	-1.685816	1.698627
C	-0.106508	1.014942	-2.321491
C	0.301675	2.070024	1.113059
C	-1.362042	-2.382309	-2.889624
H	-2.705595	-0.498514	0.274116
H	-0.635596	-2.598116	-0.485683
H	-2.372855	-2.882432	-0.424187
H	-1.122746	-2.401646	2.068415
H	-2.870038	-2.316580	1.862772
H	-2.022861	-0.996302	2.647173
H	3.595653	-1.646155	-0.397160
H	1.156578	-1.027458	2.434776
H	1.067074	-2.626928	1.721582
H	2.634150	-1.897316	2.030024
H	-0.245557	0.590784	-3.315671
H	-1.091386	1.125134	-1.874991
H	0.326294	2.009074	-2.449495
H	1.226678	1.564186	1.387526
H	0.443687	2.477805	0.112079
H	-1.528902	-1.864626	-3.833587
H	-1.938128	-3.316613	-2.907307
H	-0.297527	-2.640753	-2.819975

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	1.768006
S2	C11	1.715223
S2	C13	1.714790
O3	C8	1.397050
O3	C17	1.398159
O4	C12	1.205934
N5	C6	1.475149
N5	C12	1.368300
N5	C7	1.413720
C6	C9	1.525670
C6	H18	1.092687
C6	C8	1.516809
C7	C10	1.435415
C7	C11	1.368136
C8	H19	1.101177
C8	H20	1.100377
C9	H23	1.087037
C9	H21	1.090156
C9	H22	1.090504
C10	C14	1.493759
C10	C13	1.358011
C11	C15	1.488437
C12	C16	1.528317
C13	H24	1.078834
C14	H25	1.090478
C14	H27	1.088660
C14	H26	1.091233
C15	H30	1.091788
C15	H28	1.089788
C15	H29	1.086963
C16	H32	1.090144
C16	H31	1.089419
C17	H35	1.097650
C17	H33	1.089451
C17	H34	1.097776

Total SCF energy

	Value	Units
Total Energy	-1531.79127240	Eh
Nuclear Repulsion	1597.16325985	Eh
Electronic Energy	-3128.95453224	Eh
One Electron Energy	-5276.68822066	Eh
Two Electron Energy	2147.73368842	Eh
Potential Energy	-3059.25616905	Eh
Kinetic Energy	1527.46489665	Eh
Virial Ratio	2.00283239
Dispersion correction	-0.021536922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.07585	6.97421	0.89837
y	-22.50611	20.77118	-1.73493
z	-6.52533	5.46711	-1.05821
μ [Debye]			5.64764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.7912724	Eh
Final Single Point Energy	-1531.81280932
Nuclear Repulsion	1597.16325985	Eh
Dispersion correction	-0.021536922	Eh

Report data

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