foramsulfuron_CONF172_water

Title:	foramsulfuron_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428044
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_CONF172_water
S	-1.380250	1.055272	-1.349725
O	-2.115030	0.893481	-2.586860
O	-1.028405	2.392371	-0.906632
O	0.532874	-0.502130	1.454576
O	-0.800916	-1.786612	-1.806514
O	-6.035151	-0.811444	-1.766406
O	5.441139	-2.151828	0.716741
O	3.850056	2.112464	-0.187211
N	0.078259	0.274006	-1.453226
N	-0.017482	1.590834	2.134400
N	-5.580891	-1.342958	0.416159
N	1.403542	-1.626985	-1.335632
N	3.416539	-1.892638	-0.313140
N	2.625417	0.277624	-0.796920
C	-2.259027	0.216619	-0.052788
C	-1.716081	0.105176	1.223000
C	-3.530071	-0.241131	-0.364979
C	-4.302178	-0.836107	0.629560
C	-2.503415	-0.494257	2.199207
C	-0.288494	0.400123	1.595213
C	-3.774489	-0.949528	1.914656
C	-0.983167	2.657186	2.296267
C	1.322823	1.916371	2.577810
C	0.159199	-1.091014	-1.546689
C	2.525299	-1.041134	-0.783205
C	-6.340328	-1.311580	-0.700298
C	4.501965	-1.358910	0.229459
C	3.707752	0.797463	-0.228223
C	4.707015	0.012460	0.320390
C	5.266363	-3.564950	0.635331
C	2.888686	2.938343	-0.838044
H	-3.907231	-0.143150	-1.368852
H	-2.117243	-0.607079	3.203555
H	-4.360107	-1.409076	2.700853
H	-6.010959	-1.794707	1.210878
H	-1.956370	2.387670	1.899281
H	-0.642091	3.554714	1.780055
H	-1.103340	2.897050	3.353454
H	2.004293	1.091372	2.399754
H	1.688884	2.801285	2.055669
H	1.320116	2.137290	3.646056
H	1.419846	-2.638112	-1.352830
H	-7.302999	-1.810326	-0.535761
H	5.591772	0.436350	0.771921
H	5.189696	-3.902538	-0.397635
H	4.388535	-3.895624	1.189455
H	6.156156	-3.995681	1.085886
H	1.894485	2.839588	-0.401526
H	2.836227	2.730553	-1.906733
H	3.229190	3.959076	-0.690031
H	0.935332	0.781274	-1.187424

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	1.776973
S1	N9	1.657811
S1	O3	1.451882
S1	O2	1.447958
O4	C20	1.228204
O5	C24	1.213749
O6	C26	1.216493
O7	C30	1.426215
O7	C27	1.322199
O8	C31	1.424743
O8	C28	1.323314
N9	C24	1.370608
N9	H51	1.030799
N10	C23	1.448794
N10	C22	1.447707
N10	C20	1.334902
N11	C18	1.391957
N11	C26	1.350631
N11	H35	1.010254
N12	C25	1.380846
N12	C24	1.371204
N12	H42	1.011405
N13	C27	1.325681
N13	C25	1.319215
N14	C28	1.328570
N14	C25	1.322624
C15	C16	1.390987
C15	C17	1.386561
C16	C20	1.504507
C16	C19	1.390034
C17	C18	1.392571
C17	H32	1.076852
C18	C21	1.393841
C19	C21	1.379808
C19	H33	1.081930
C21	H34	1.082700
C22	H38	1.090697
C22	H37	1.090121
C22	H36	1.085063
C23	H41	1.090854
C23	H40	1.090736
C23	H39	1.084771
C26	H43	1.096611
C27	C29	1.389593
C28	C29	1.384100
C29	H44	1.079981
C30	H46	1.089486
C30	H45	1.089432
C30	H47	1.086398
C31	H48	1.090292
C31	H49	1.089966
C31	H50	1.086161

Solvation input


CPCM Dielectric	-0.07779543Eh
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	-1913.37221820	Eh
Nuclear Repulsion	3592.87413491	Eh
Electronic Energy	-5506.24635311	Eh
One Electron Energy	-9770.20623036	Eh
Two Electron Energy	4263.95987724	Eh
Potential Energy	-3819.75333495	Eh
Kinetic Energy	1906.38111674	Eh
Virial Ratio	2.00366721
Dispersion correction	-0.033634508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47547	-8.67874	0.79673
y	5.81826	-5.92601	-0.10775
z	17.02130	-12.04795	4.97335
μ [Debye]			12.80536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3722182	Eh
Final Single Point Energy	-1913.40585271
CPCM Dielectric	-0.07779543	Eh
Nuclear Repulsion	3592.87413491	Eh
Dispersion correction	-0.033634508	Eh

Report data

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