mesosulfuron_CONF255_water

Title:	mesosulfuron_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428865
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF255_water
S	-0.547030	1.947219	1.334702
S	4.944029	-0.316922	-0.586566
O	-1.755148	2.654638	0.953021
O	0.118094	2.281496	2.575116
O	-1.710065	3.053599	-2.324344
O	5.723813	-1.244741	0.220278
O	5.401338	0.035530	-1.924074
O	-1.823992	0.952305	-1.561691
O	1.045507	-0.464085	1.926467
O	-3.264452	-5.452607	0.308056
O	-4.988098	-1.145263	0.286492
N	4.871315	1.082100	0.274173
N	-0.999115	0.349861	1.362419
N	-0.584375	-1.934458	1.410422
N	-1.917730	-3.691855	0.867921
N	-2.794382	-1.499970	0.834565
C	0.628159	2.074628	0.011843
C	2.919377	2.308396	-0.671491
C	4.384107	2.316618	-0.324520
C	1.969894	2.154884	0.334362
C	0.193973	2.176991	-1.311300
C	2.492984	2.419696	-1.985662
C	1.142225	2.369358	-2.302895
C	-1.229613	1.988044	-1.721201
C	3.308407	-0.997803	-0.724346
C	-0.104577	-0.661949	1.590621
C	-1.828658	-2.383445	1.017353
C	-3.052207	2.975805	-2.820877
C	-3.102349	-4.153246	0.491920
C	-3.979544	-1.980100	0.468826
C	-4.202160	-3.332162	0.275109
C	-2.151570	-6.324314	0.495286
C	-4.777204	0.252368	0.476986
H	4.591736	3.102295	0.400623
H	4.980987	2.546242	-1.204656
H	2.287236	2.100037	1.366735
H	3.217118	2.546683	-2.779971
H	0.835358	2.454915	-3.336520
H	4.630736	0.942082	1.249687
H	-1.935180	0.092391	1.017559
H	3.398275	-1.965442	-1.216490
H	2.673873	-0.349236	-1.322268
H	2.883049	-1.131165	0.267363
H	-3.153201	2.189109	-3.566985
H	-3.254424	3.938509	-3.278830
H	-3.759920	2.805511	-2.010291
H	-5.163830	-3.721334	-0.024963
H	-2.521253	-7.321214	0.272735
H	-1.786642	-6.298820	1.521349
H	-1.334467	-6.086430	-0.184891
H	-4.440572	0.477398	1.488807
H	-4.067920	0.649801	-0.248521
H	-5.744420	0.719883	0.316183
H	0.100038	-2.660809	1.574019

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.774051
S1	N13	1.660332
S1	O3	1.451093
S1	O4	1.446637
S2	C25	1.777032
S2	N12	1.644208
S2	O7	1.456805
S2	O6	1.455991
O5	C28	1.433158
O5	C24	1.315303
O8	C24	1.204776
O9	C26	1.214346
O10	C32	1.425985
O10	C29	1.322279
O11	C33	1.426232
O11	C30	1.321885
N12	C19	1.455967
N12	H39	1.014451
N13	C26	1.369684
N13	H40	1.030261
N14	C27	1.379976
N14	C26	1.371844
N14	H54	1.011321
N15	C29	1.325738
N15	C27	1.319924
N16	C30	1.330000
N16	C27	1.321576
C17	C21	1.396318
C17	C20	1.382285
C18	C19	1.505287
C18	C20	1.391698
C18	C22	1.386089
C19	H34	1.089142
C19	H35	1.087949
C20	H36	1.081438
C21	C24	1.493425
C21	C23	1.385441
C22	C23	1.388424
C22	H37	1.082323
C23	H38	1.081604
C25	H41	1.089315
C25	H43	1.087291
C25	H42	1.086639
C28	H46	1.089453
C28	H44	1.088930
C28	H45	1.085086
C29	C31	1.389522
C30	C31	1.383892
C31	H47	1.079957
C32	H50	1.089443
C32	H49	1.089324
C32	H48	1.086280
C33	H51	1.089835
C33	H52	1.089678
C33	H53	1.086248

Solvation input


CPCM Dielectric	-0.06952291Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87681055	Eh
Nuclear Repulsion	4156.97233358	Eh
Electronic Energy	-6564.84914413	Eh
One Electron Energy	-11576.28145160	Eh
Two Electron Energy	5011.43230747	Eh
Potential Energy	-4807.47868670	Eh
Kinetic Energy	2399.60187615	Eh
Virial Ratio	2.00344846
Dispersion correction	-0.034703582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43045	4.57307	-2.85738
y	-4.44343	4.27514	-0.16829
z	-9.38770	7.51853	-1.86918
μ [Debye]			8.68937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87681055	Eh
Final Single Point Energy	-2407.91151413
CPCM Dielectric	-0.06952291	Eh
Nuclear Repulsion	4156.97233358	Eh
Dispersion correction	-0.034703582	Eh

Report data

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