mesosulfuron_CONF305_water

Title:	mesosulfuron_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428848
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_CONF305_water
S	-0.673234	1.609229	-1.574542
S	5.158888	-0.165387	-0.042151
O	-0.197617	1.610649	-2.941810
O	-1.803131	2.444618	-1.208094
O	-1.417496	1.376692	1.536484
O	5.822074	0.551375	1.038639
O	5.831318	-1.288123	-0.679860
O	-1.230674	3.551861	2.018432
O	0.834434	-0.936749	-1.582097
O	-3.609318	-5.122018	1.412408
O	-5.198687	-0.951881	0.141912
N	4.876012	0.933607	-1.232453
N	-1.151919	0.076973	-1.160605
N	-0.821237	-2.161260	-0.653958
N	-2.205641	-3.644550	0.375466
N	-3.016304	-1.517212	-0.245855
C	0.695084	2.009302	-0.515953
C	3.063342	2.390006	-0.332018
C	4.444448	2.289155	-0.922158
C	1.961317	1.972561	-1.071192
C	0.490140	2.487099	0.780923
C	2.863990	2.877585	0.949942
C	1.589757	2.938192	1.495226
C	-0.824523	2.550883	1.484906
C	3.603736	-0.768583	0.568557
C	-0.305482	-0.997389	-1.170087
C	-2.075101	-2.441869	-0.151848
C	-2.647129	1.298199	2.265304
C	-3.404475	-3.939582	0.859613
C	-4.217060	-1.834367	0.230091
C	-4.480126	-3.059684	0.814323
C	-2.529886	-6.051086	1.488663
C	-4.982457	0.258774	-0.578992
H	5.173446	2.752333	-0.260790
H	4.488937	2.838835	-1.861615
H	2.102102	1.626569	-2.086031
H	3.706419	3.219919	1.536741
H	1.458160	3.323649	2.497061
H	4.471238	0.526034	-2.068160
H	-2.102652	-0.066331	-0.791681
H	3.049986	0.029145	1.057154
H	3.820726	-1.552310	1.293678
H	3.022908	-1.181971	-0.252650
H	-2.493778	1.541463	3.315983
H	-2.976062	0.266798	2.187764
H	-3.402982	1.962355	1.848432
H	-5.454705	-3.317305	1.201785
H	-2.937812	-6.932081	1.976041
H	-1.705371	-5.661601	2.084902
H	-2.163852	-6.325991	0.500153
H	-5.935872	0.779058	-0.573937
H	-4.239556	0.896031	-0.098090
H	-4.687007	0.066800	-1.610434
H	-0.162648	-2.928264	-0.619892

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	1.775659
S1	N13	1.657797
S1	O4	1.452180
S1	O3	1.447631
S2	C25	1.776319
S2	N12	1.644575
S2	O6	1.456596
S2	O7	1.455806
O5	C28	1.431551
O5	C24	1.316435
O8	C24	1.204809
O9	C26	1.213605
O10	C32	1.426238
O10	C29	1.321249
O11	C33	1.425533
O11	C30	1.322932
N12	C19	1.456036
N12	H39	1.014083
N13	C26	1.367772
N13	H40	1.029822
N14	C27	1.379504
N14	C26	1.373677
N14	H54	1.011531
N15	C29	1.326139
N15	C27	1.319675
N16	C30	1.330010
N16	C27	1.322759
C17	C21	1.397204
C17	C20	1.383107
C18	C19	1.505287
C18	C20	1.391078
C18	C22	1.385964
C19	H35	1.089361
C19	H34	1.087833
C20	H36	1.081401
C21	C24	1.492648
C21	C23	1.386676
C22	C23	1.387327
C22	H37	1.082226
C23	H38	1.081466
C25	H42	1.089547
C25	H43	1.087489
C25	H41	1.087077
C28	H44	1.089321
C28	H46	1.089128
C28	H45	1.085356
C29	C31	1.390430
C30	C31	1.382726
C31	H47	1.079954
C32	H49	1.089507
C32	H50	1.089360
C32	H48	1.086321
C33	H52	1.090534
C33	H53	1.089962
C33	H51	1.086150

Solvation input


CPCM Dielectric	-0.07288412Eh
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	-2407.87509621	Eh
Nuclear Repulsion	4164.27110875	Eh
Electronic Energy	-6572.14620496	Eh
One Electron Energy	-11589.35113402	Eh
Two Electron Energy	5017.20492906	Eh
Potential Energy	-4807.48073006	Eh
Kinetic Energy	2399.60563385	Eh
Virial Ratio	2.00344618
Dispersion correction	-0.035721688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.99623	4.09071	-2.90552
y	-7.42552	5.44372	-1.98180
z	9.24724	-7.66374	1.58349
μ [Debye]			9.80390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87509621	Eh
Final Single Point Energy	-2407.9108179
CPCM Dielectric	-0.07288412	Eh
Nuclear Repulsion	4164.27110875	Eh
Dispersion correction	-0.035721688	Eh

Report data

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