foramsulfuron_CONF168_water

Title:	foramsulfuron_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428047
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_CONF168_water
S	-1.030873	1.316287	-1.452972
O	-1.658216	1.310334	-2.757864
O	-0.584722	2.572182	-0.878464
O	0.425539	0.607571	1.559883
O	-0.685393	-1.503857	-2.233323
O	-6.312675	-2.331298	1.282286
O	5.499395	-2.841376	0.204229
O	4.154814	1.600337	0.299140
N	0.343495	0.383766	-1.498840
N	-0.768658	2.370398	2.338409
N	-5.179310	-1.446250	-0.503337
N	1.448006	-1.659252	-1.519265
N	3.468671	-2.253294	-0.665640
N	2.800097	0.009546	-0.631166
C	-2.107820	0.510491	-0.298320
C	-1.868297	0.615398	1.069718
C	-3.204820	-0.163632	-0.798085
C	-4.100526	-0.781638	0.073305
C	-2.770745	-0.004348	1.920881
C	-0.628249	1.227463	1.655528
C	-3.872108	-0.697235	1.445173
C	-1.903640	3.257341	2.184065
C	0.392739	2.972860	2.960612
C	0.298866	-0.956053	-1.780255
C	2.621954	-1.269476	-0.907642
C	-6.170089	-2.148091	0.088444
C	4.603038	-1.908967	-0.072751
C	3.934762	0.336336	-0.021256
C	4.904718	-0.601186	0.287914
C	5.213551	-4.198105	-0.129318
C	3.134651	2.564263	0.042454
H	-3.378160	-0.215363	-1.864427
H	-2.618286	0.049310	2.990451
H	-4.538695	-1.159390	2.153649
H	-5.228885	-1.413383	-1.511702
H	-1.623195	4.138917	1.606216
H	-2.255903	3.587830	3.159890
H	-2.730021	2.771566	1.676947
H	1.094224	2.215348	3.295019
H	0.905914	3.652480	2.276967
H	0.071483	3.547074	3.827959
H	1.383767	-2.646250	-1.730550
H	-6.862480	-2.554368	-0.658492
H	5.828593	-0.335796	0.780239
H	4.324378	-4.561257	0.384836
H	6.076008	-4.768594	0.203577
H	5.089582	-4.331559	-1.203364
H	3.532644	3.513457	0.390252
H	2.226486	2.332634	0.597914
H	2.910017	2.643795	-1.021200
H	1.184246	0.730845	-1.013422

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	1.772666
S1	N9	1.661501
S1	O3	1.451338
S1	O2	1.447874
O4	C20	1.226329
O5	C24	1.214136
O6	C26	1.216205
O7	C30	1.426069
O7	C27	1.322709
O8	C31	1.426805
O8	C28	1.322413
N9	C24	1.369781
N9	H51	1.030998
N10	C23	1.448772
N10	C22	1.448680
N10	C20	1.338784
N11	C18	1.392121
N11	C26	1.350714
N11	H35	1.010118
N12	C25	1.379914
N12	C24	1.372271
N12	H42	1.011402
N13	C27	1.325469
N13	C25	1.320376
N14	C28	1.329002
N14	C25	1.320633
C15	C16	1.392805
C15	C17	1.381165
C16	C20	1.501838
C16	C19	1.386714
C17	C18	1.394109
C17	H32	1.081577
C18	C21	1.393313
C19	C21	1.385421
C19	H33	1.081713
C21	H34	1.076970
C22	H36	1.090750
C22	H37	1.088828
C22	H38	1.084459
C23	H40	1.092063
C23	H41	1.088677
C23	H39	1.085234
C26	H43	1.096531
C27	C29	1.389741
C28	C29	1.383961
C29	H44	1.079982
C30	H45	1.089432
C30	H47	1.089382
C30	H46	1.086328
C31	H50	1.090021
C31	H49	1.089473
C31	H48	1.086430

Solvation input


CPCM Dielectric	-0.06447215Eh
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	-1913.37340720	Eh
Nuclear Repulsion	3518.12787801	Eh
Electronic Energy	-5431.50128521	Eh
One Electron Energy	-9619.72600380	Eh
Two Electron Energy	4188.22471860	Eh
Potential Energy	-3819.76449784	Eh
Kinetic Energy	1906.39109065	Eh
Virial Ratio	2.00366258
Dispersion correction	-0.031066933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23279	-4.71545	0.51734
y	7.15926	-6.79741	0.36184
z	14.05064	-13.01623	1.03441
μ [Debye]			3.08028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3734072	Eh
Final Single Point Energy	-1913.40447413
CPCM Dielectric	-0.06447215	Eh
Nuclear Repulsion	3518.12787801	Eh
Dispersion correction	-0.031066933	Eh

Report data

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