dimethenamid_CONF114_water

Title:	dimethenamid_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368230
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_CONF114_water
Cl	-0.103482	3.527008	1.949869
S	2.548465	-0.477338	-1.747314
O	-1.702126	-1.929673	-1.721323
O	-1.976251	1.384108	1.498897
N	-0.599266	-0.152077	0.556321
C	-1.644481	-1.191737	0.572902
C	0.658283	-0.396880	-0.054593
C	-2.437612	-1.266857	-0.723055
C	-1.104151	-2.548352	0.993825
C	1.788068	-0.932373	0.655573
C	0.923171	-0.080966	-1.359287
C	-0.886010	1.079066	1.047119
C	2.870729	-1.039315	-0.157201
C	1.803707	-1.271363	2.110250
C	0.052414	0.585141	-2.366096
C	0.263186	2.076067	0.989720
C	-2.405278	-2.017236	-2.937177
H	-2.360294	-0.878174	1.331516
H	-3.370294	-1.809724	-0.512334
H	-2.725870	-0.257525	-1.047409
H	-0.303838	-2.915105	0.352435
H	-1.913698	-3.278418	0.960986
H	-0.738289	-2.518493	2.018153
H	3.854445	-1.400537	0.103418
H	2.819543	-1.232810	2.500732
H	1.196819	-0.575296	2.690332
H	1.420395	-2.273601	2.301819
H	0.516028	1.501550	-2.733522
H	-0.136376	-0.051824	-3.230523
H	-0.907497	0.858238	-1.932489
H	1.190555	1.653238	1.371023
H	0.435056	2.393496	-0.038664
H	-1.766142	-2.522547	-3.660715
H	-2.665814	-1.030360	-3.336566
H	-3.331785	-2.594049	-2.831866

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	1.778078
S2	C13	1.717012
S2	C11	1.717340
O3	C8	1.405989
O3	C17	1.407264
O4	C12	1.218926
N5	C6	1.474328
N5	C12	1.356030
N5	C7	1.419357
C6	C8	1.521251
C6	H18	1.089130
C6	C9	1.519716
C7	C11	1.368281
C7	C10	1.437881
C8	H20	1.098658
C8	H19	1.099547
C9	H21	1.089215
C9	H23	1.088115
C9	H22	1.090615
C10	C14	1.493735
C10	C13	1.358011
C11	C15	1.488483
C12	C16	1.522484
C13	H24	1.079861
C14	H27	1.090004
C14	H25	1.088984
C14	H26	1.090558
C15	H28	1.090754
C15	H29	1.090229
C15	H30	1.088130
C16	H32	1.089896
C16	H31	1.088205
C17	H33	1.089652
C17	H35	1.096457
C17	H34	1.096045

Solvation input


CPCM Dielectric	-0.03346852Eh
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	-1531.80567050	Eh
Nuclear Repulsion	1587.16593582	Eh
Electronic Energy	-3118.97160633	Eh
One Electron Energy	-5257.02311430	Eh
Two Electron Energy	2138.05150797	Eh
Potential Energy	-3059.20746390	Eh
Kinetic Energy	1527.40179340	Eh
Virial Ratio	2.00288325
Dispersion correction	-0.020931919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26551	9.04162	0.77610
y	-20.48333	18.89445	-1.58887
z	-7.73108	6.41687	-1.31422
μ [Debye]			5.60005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.8056705	Eh
Final Single Point Energy	-1531.82660242
CPCM Dielectric	-0.03346852	Eh
Nuclear Repulsion	1587.16593582	Eh
Dispersion correction	-0.020931919	Eh

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