foramsulfuron_CONF155_water

Title:	foramsulfuron_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428059
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF155_water
S	-1.177541	1.289536	-1.552422
O	-1.829500	1.246906	-2.844473
O	-0.807203	2.573569	-0.985882
O	0.457167	-0.452030	1.286982
O	-0.672426	-1.529431	-2.209706
O	-6.543247	-2.098481	1.330345
O	5.232001	-2.383796	0.920630
O	3.957822	2.008819	0.138250
N	0.253369	0.454757	-1.616409
N	-0.110312	1.595130	2.080317
N	-5.529326	-1.042622	-0.434265
N	1.478713	-1.512725	-1.517193
N	3.352430	-1.950382	-0.306650
N	2.727546	0.285464	-0.731048
C	-2.178196	0.403095	-0.384213
C	-1.756288	0.218585	0.931049
C	-3.423055	-0.016097	-0.812956
C	-4.298677	-0.638305	0.075328
C	-2.642813	-0.399100	1.800867
C	-0.358086	0.454132	1.433214
C	-3.899960	-0.817774	1.398139
C	-1.063298	2.673759	2.234071
C	1.196907	1.854791	2.647600
C	0.285688	-0.902982	-1.805625
C	2.561802	-1.023849	-0.812495
C	-6.526645	-1.720872	0.174577
C	4.392953	-1.511677	0.387879
C	3.759159	0.708912	-0.009236
C	4.649665	-0.161934	0.594696
C	5.000487	-3.777150	0.722981
C	3.127812	2.926502	-0.567655
H	-3.725716	0.131328	-1.841090
H	-2.349900	-0.561186	2.830023
H	-4.546563	-1.286802	2.120547
H	-5.697288	-0.826014	-1.406473
H	-1.992293	2.472749	1.711158
H	-0.645880	3.600109	1.839682
H	-1.293391	2.826295	3.289230
H	1.643931	2.736320	2.185574
H	1.106700	2.049590	3.716974
H	1.857442	1.006023	2.506991
H	1.454162	-2.519524	-1.611141
H	-7.357712	-1.901301	-0.517767
H	5.494692	0.184561	1.171063
H	4.051192	-4.093179	1.153909
H	5.812212	-4.283916	1.237123
H	5.024422	-4.043926	-0.332981
H	3.487373	3.915207	-0.297941
H	2.080032	2.848632	-0.276328
H	3.212872	2.797193	-1.646396
H	1.100613	0.894954	-1.227919

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	C15	1.775331
S1	N9	1.657846
S1	O3	1.451502
S1	O2	1.447848
O4	C20	1.227661
O5	C24	1.213961
O6	C26	1.216003
O7	C30	1.426219
O7	C27	1.322277
O8	C31	1.424556
O8	C28	1.323245
N9	C24	1.371241
N9	H51	1.030786
N10	C23	1.448467
N10	C22	1.447502
N10	C20	1.334920
N11	C18	1.391996
N11	C26	1.351058
N11	H35	1.010108
N12	C25	1.381550
N12	C24	1.370507
N12	H42	1.011471
N13	C27	1.325715
N13	C25	1.318876
N14	C28	1.328362
N14	C25	1.322273
C15	C16	1.393544
C15	C17	1.381744
C16	C20	1.504201
C16	C19	1.387099
C17	C18	1.393881
C17	H32	1.081849
C18	C21	1.393203
C19	C21	1.384881
C19	H33	1.082235
C21	H34	1.077013
C22	H38	1.090674
C22	H37	1.089910
C22	H36	1.084839
C23	H39	1.091051
C23	H40	1.090708
C23	H41	1.084659
C26	H43	1.096616
C27	C29	1.389417
C28	C29	1.384235
C29	H44	1.079967
C30	H47	1.089403
C30	H45	1.089373
C30	H46	1.086302
C31	H49	1.090311
C31	H50	1.089788
C31	H48	1.086079

Solvation input


CPCM Dielectric	-0.06739640Eh
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	-1913.37174176	Eh
Nuclear Repulsion	3576.95198828	Eh
Electronic Energy	-5490.32373004	Eh
One Electron Energy	-9737.29051613	Eh
Two Electron Energy	4246.96678610	Eh
Potential Energy	-3819.76109498	Eh
Kinetic Energy	1906.38935322	Eh
Virial Ratio	2.00366262
Dispersion correction	-0.033431083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.88442	-7.76514	1.11929
y	6.10439	-4.98287	1.12151
z	14.20017	-12.94283	1.25734
μ [Debye]			5.14141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37174176	Eh
Final Single Point Energy	-1913.40517284
CPCM Dielectric	-0.0673964	Eh
Nuclear Repulsion	3576.95198828	Eh
Dispersion correction	-0.033431083	Eh

Report data

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