mesosulfuron_CONF306_water

Title:	mesosulfuron_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428847
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_CONF306_water
S	-0.527857	1.923098	1.284021
S	5.189787	-0.141147	-0.403288
O	-1.707905	2.664917	0.874379
O	0.107139	2.230501	2.548212
O	-1.578501	0.897371	-1.571188
O	5.853623	-1.093371	0.475593
O	5.848984	0.287433	-1.628923
O	-1.567771	2.897045	-2.572523
O	1.027597	-0.577679	1.559318
O	-3.673323	-5.222768	-0.030603
O	-5.194494	-0.918594	0.799039
N	4.943902	1.210948	0.501172
N	-1.028666	0.342763	1.291966
N	-0.707911	-1.944547	1.087272
N	-2.180528	-3.582763	0.523468
N	-2.960200	-1.392734	0.931093
C	0.698840	2.060304	0.007086
C	3.017421	2.401973	-0.535489
C	4.457965	2.445434	-0.100233
C	2.018589	2.170929	0.404538
C	0.335885	2.202594	-1.334478
C	2.659995	2.565400	-1.864541
C	1.332260	2.478969	-2.258011
C	-1.048603	2.063526	-1.874806
C	3.618384	-0.839858	-0.842633
C	-0.157832	-0.711406	1.337002
C	-2.013321	-2.311065	0.833687
C	-2.878809	0.609462	-2.096284
C	-3.428572	-3.964770	0.290158
C	-4.207844	-1.793697	0.701815
C	-4.514598	-3.100183	0.367883
C	-2.584663	-6.138469	-0.134516
C	-4.908021	0.408565	1.233934
H	4.595981	3.221390	0.651952
H	5.101363	2.710755	-0.936583
H	2.281311	2.084159	1.449965
H	3.420039	2.759614	-2.610162
H	1.078296	2.603728	-3.301749
H	4.586858	1.008461	1.428828
H	-2.016101	0.136644	1.084978
H	3.031828	-1.024537	0.053972
H	3.812422	-1.782088	-1.353750
H	3.079788	-0.174202	-1.511746
H	-2.877340	0.642019	-3.184747
H	-3.625205	1.305310	-1.715620
H	-3.113534	-0.399939	-1.774276
H	-5.527453	-3.425801	0.182663
H	-2.059959	-6.250086	0.813391
H	-1.877625	-5.836872	-0.906298
H	-3.029768	-7.090068	-0.410643
H	-4.282003	0.945938	0.521260
H	-5.868521	0.911486	1.294924
H	-4.436314	0.419740	2.215861
H	-0.038694	-2.702893	1.075437

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	1.775999
S1	N13	1.657809
S1	O3	1.452796
S1	O4	1.447721
S2	C25	1.774973
S2	N12	1.645195
S2	O7	1.456160
S2	O6	1.455967
O5	C28	1.431579
O5	C24	1.316394
O8	C24	1.204615
O9	C26	1.213486
O10	C32	1.426354
O10	C29	1.321117
O11	C33	1.425676
O11	C30	1.322398
N12	C19	1.456633
N12	H39	1.014410
N13	C26	1.368083
N13	H40	1.029736
N14	C27	1.379397
N14	C26	1.373167
N14	H54	1.011474
N15	C29	1.325887
N15	C27	1.319625
N16	C30	1.330397
N16	C27	1.322649
C17	C21	1.397060
C17	C20	1.382730
C18	C19	1.505491
C18	C20	1.390934
C18	C22	1.385944
C19	H34	1.089467
C19	H35	1.088043
C20	H36	1.081420
C21	C24	1.492683
C21	C23	1.386384
C22	C23	1.387505
C22	H37	1.082283
C23	H38	1.081412
C25	H42	1.089352
C25	H41	1.087223
C25	H43	1.086690
C28	H45	1.089136
C28	H44	1.088951
C28	H46	1.085208
C29	C31	1.390325
C30	C31	1.382937
C31	H47	1.079911
C32	H49	1.089271
C32	H48	1.089174
C32	H50	1.086234
C33	H51	1.090217
C33	H53	1.089409
C33	H52	1.085914

Solvation input


CPCM Dielectric	-0.07327695Eh
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	-2407.87471467	Eh
Nuclear Repulsion	4170.37794545	Eh
Electronic Energy	-6578.25266012	Eh
One Electron Energy	-11601.46801165	Eh
Two Electron Energy	5023.21535153	Eh
Potential Energy	-4807.49127759	Eh
Kinetic Energy	2399.61656292	Eh
Virial Ratio	2.00344145
Dispersion correction	-0.036003222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80048	4.71696	-3.08352
y	-9.27514	7.04098	-2.23416
z	-7.23727	6.16769	-1.06958
μ [Debye]			10.05331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87471467	Eh
Final Single Point Energy	-2407.9107179
CPCM Dielectric	-0.07327695	Eh
Nuclear Repulsion	4170.37794545	Eh
Dispersion correction	-0.036003222	Eh

Report data

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