mesosulfuron_CONF256_water

Title:	mesosulfuron_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428864
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_CONF256_water
S	-0.542563	1.973604	1.335476
S	4.943168	-0.343314	-0.512657
O	-1.752312	2.676566	0.950317
O	0.136335	2.337698	2.559846
O	-1.738605	2.974629	-2.348098
O	5.711634	-1.236640	0.342240
O	5.422718	-0.044968	-1.855638
O	-1.847232	0.898619	-1.519024
O	1.054648	-0.431162	1.940645
O	-3.230805	-5.396701	0.188586
O	-4.982576	-1.102466	0.339703
N	4.856338	1.090998	0.287806
N	-0.999302	0.378759	1.407042
N	-0.575355	-1.904293	1.431459
N	-1.894703	-3.650999	0.817213
N	-2.789191	-1.467497	0.877769
C	0.619038	2.063241	-0.002645
C	2.904920	2.275557	-0.710599
C	4.371372	2.295570	-0.371326
C	1.963121	2.152023	0.306461
C	0.174146	2.127658	-1.324859
C	2.468348	2.349668	-2.023881
C	1.114885	2.290957	-2.328822
C	-1.253111	1.927794	-1.716520
C	3.310040	-1.030912	-0.652158
C	-0.099109	-0.631259	1.618937
C	-1.815684	-2.349385	1.021182
C	-3.087015	2.884103	-2.824866
C	-3.077207	-4.105043	0.425391
C	-3.970639	-1.939412	0.491167
C	-4.183812	-3.284154	0.244115
C	-2.109813	-6.266646	0.327583
C	-4.773664	0.288656	0.575800
H	4.584077	3.117185	0.311829
H	4.966641	2.477022	-1.263615
H	2.287881	2.126696	1.337869
H	3.185971	2.452885	-2.827496
H	0.800002	2.346435	-3.362165
H	4.592891	0.990496	1.262152
H	-1.938580	0.115323	1.073319
H	2.688034	-0.408872	-1.290753
H	2.865215	-1.121191	0.335882
H	3.410573	-2.019184	-1.099577
H	-3.292769	3.831725	-3.312098
H	-3.784639	2.742855	-1.999836
H	-3.199330	2.073080	-3.542997
H	-5.142185	-3.668163	-0.072610
H	-2.472367	-7.254715	0.058532
H	-1.739425	-6.288020	1.351834
H	-1.298586	-5.988858	-0.344465
H	-4.443106	0.481593	1.596384
H	-4.060236	0.709180	-0.132612
H	-5.739867	0.760991	0.423225
H	0.115553	-2.630218	1.568042

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	1.774238
S1	N13	1.660501
S1	O3	1.451205
S1	O4	1.446564
S2	C25	1.777458
S2	N12	1.644850
S2	O7	1.456906
S2	O6	1.455823
O5	C28	1.433078
O5	C24	1.315469
O8	C24	1.204652
O9	C26	1.214368
O10	C32	1.425745
O10	C29	1.322138
O11	C33	1.426396
O11	C30	1.321906
N12	C19	1.456242
N12	H39	1.014325
N13	C26	1.369446
N13	H40	1.031025
N14	C27	1.380163
N14	C26	1.372069
N14	H54	1.011423
N15	C29	1.325894
N15	C27	1.319866
N16	C30	1.329656
N16	C27	1.321367
C17	C21	1.396542
C17	C20	1.382023
C18	C19	1.505320
C18	C20	1.391638
C18	C22	1.385928
C19	H34	1.089493
C19	H35	1.087865
C20	H36	1.081625
C21	C24	1.493455
C21	C23	1.385496
C22	C23	1.388632
C22	H37	1.082328
C23	H38	1.081678
C25	H43	1.089483
C25	H42	1.087310
C25	H41	1.087028
C28	H45	1.089635
C28	H46	1.089075
C28	H44	1.085227
C29	C31	1.389710
C30	C31	1.383766
C31	H47	1.079934
C32	H50	1.089451
C32	H49	1.089373
C32	H48	1.086331
C33	H51	1.089993
C33	H52	1.089802
C33	H53	1.086245

Solvation input


CPCM Dielectric	-0.06951072Eh
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	-2407.87645849	Eh
Nuclear Repulsion	4165.12106142	Eh
Electronic Energy	-6572.99751992	Eh
One Electron Energy	-11592.54046219	Eh
Two Electron Energy	5019.54294228	Eh
Potential Energy	-4807.48060706	Eh
Kinetic Energy	2399.60414856	Eh
Virial Ratio	2.00344736
Dispersion correction	-0.034880805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48310	4.57032	-2.91279
y	-4.61546	4.39944	-0.21602
z	-9.69951	7.69154	-2.00797
μ [Debye]			9.00922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87645849	Eh
Final Single Point Energy	-2407.9113393
CPCM Dielectric	-0.06951072	Eh
Nuclear Repulsion	4165.12106142	Eh
Dispersion correction	-0.034880805	Eh

Report data

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