foramsulfuron_CONF174_water

Title:	foramsulfuron_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428042
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_CONF174_water
S	-1.162986	1.081476	-1.150559
O	-1.821945	0.934444	-2.431130
O	-0.689068	2.388404	-0.734495
O	0.331249	0.888669	1.949257
O	-0.819433	-1.796258	-1.741970
O	-5.396278	-1.585947	-1.896783
O	5.755802	-2.786699	-0.365770
O	4.162356	1.541704	0.144486
N	0.202095	0.135434	-1.119487
N	-0.932040	2.726696	2.349683
N	-5.233445	-1.693989	0.386029
N	1.379579	-1.861597	-1.246601
N	3.560572	-2.328225	-0.811911
N	2.756158	-0.124907	-0.546464
C	-2.211899	0.418123	0.114985
C	-1.953510	0.712344	1.449447
C	-3.286706	-0.359215	-0.287024
C	-4.133537	-0.892872	0.681353
C	-2.805071	0.162467	2.399221
C	-0.745265	1.474656	1.913354
C	-3.873229	-0.628648	2.025090
C	-2.105517	3.511592	2.021942
C	0.225638	3.503209	2.747900
C	0.182074	-1.205155	-1.393500
C	2.618152	-1.403838	-0.848836
C	-5.785615	-1.978162	-0.813183
C	4.762000	-1.916497	-0.432361
C	3.967691	0.272178	-0.168923
C	5.040804	-0.598239	-0.092229
C	5.506080	-4.152061	-0.692289
C	3.050814	2.436848	0.118102
H	-3.457515	-0.546883	-1.333222
H	-2.636341	0.355363	3.450097
H	-4.518272	-1.041560	2.790384
H	-5.715424	-2.089217	1.180848
H	-2.949286	2.883606	1.754003
H	-1.903122	4.185514	1.187867
H	-2.398013	4.111124	2.882558
H	0.952428	2.886291	3.267572
H	0.709288	3.967949	1.884907
H	-0.094091	4.292892	3.424966
H	1.336433	-2.849166	-1.460071
H	-6.662069	-2.627332	-0.700064
H	6.024468	-0.276122	0.215948
H	6.454542	-4.663400	-0.554178
H	5.184839	-4.267442	-1.726863
H	4.761923	-4.595276	-0.031500
H	2.276072	2.124518	0.817298
H	2.633102	2.530895	-0.884485
H	3.443568	3.401539	0.427236
H	1.071253	0.533153	-0.735558

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	1.772529
S1	N9	1.661146
S1	O3	1.451127
S1	O2	1.447656
O4	C20	1.226194
O5	C24	1.214022
O6	C26	1.216390
O7	C30	1.425899
O7	C27	1.322622
O8	C31	1.427412
O8	C28	1.322050
N9	C24	1.368453
N9	H51	1.030057
N10	C23	1.449747
N10	C22	1.449319
N10	C20	1.338982
N11	C18	1.392409
N11	C26	1.350465
N11	H35	1.010072
N12	C25	1.379066
N12	C24	1.373504
N12	H42	1.011298
N13	C27	1.325522
N13	C25	1.320610
N14	C28	1.329671
N14	C25	1.321416
C15	C16	1.390726
C15	C17	1.386029
C16	C20	1.502060
C16	C19	1.389097
C17	C18	1.392719
C17	H32	1.076534
C18	C21	1.393988
C19	C21	1.380869
C19	H33	1.081674
C21	H34	1.082706
C22	H37	1.091245
C22	H38	1.088877
C22	H36	1.085405
C23	H40	1.093004
C23	H41	1.088230
C23	H39	1.085758
C26	H43	1.096535
C27	C29	1.389685
C28	C29	1.383864
C29	H44	1.079966
C30	H46	1.089427
C30	H47	1.089427
C30	H45	1.086334
C31	H49	1.090188
C31	H48	1.089335
C31	H50	1.086484

Solvation input


CPCM Dielectric	-0.07634984Eh
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	-1913.37495336	Eh
Nuclear Repulsion	3514.02258780	Eh
Electronic Energy	-5427.39754116	Eh
One Electron Energy	-9612.66988330	Eh
Two Electron Energy	4185.27234214	Eh
Potential Energy	-3819.75282435	Eh
Kinetic Energy	1906.37787099	Eh
Virial Ratio	2.00367035
Dispersion correction	-0.030761683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41237	-4.78322	-0.37085
y	8.38967	-8.67527	-0.28560
z	15.28713	-10.76212	4.52501
μ [Debye]			11.56303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37495336	Eh
Final Single Point Energy	-1913.40571504
CPCM Dielectric	-0.07634984	Eh
Nuclear Repulsion	3514.0225878	Eh
Dispersion correction	-0.030761683	Eh

Report data

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