amidosulfuron_CONF153_water

Title:	amidosulfuron_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429008
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF153_water
S	2.291588	0.772063	1.786385
S	2.298189	-0.654574	-0.750514
O	2.374885	2.180064	2.116233
O	1.008027	0.100723	1.843572
O	2.304619	-1.883922	0.006264
O	3.038273	-0.555018	-1.981731
O	1.028823	1.677098	-2.023542
O	-5.460373	0.773008	-0.241721
O	-2.506833	-2.632575	0.860767
N	2.837077	0.617488	0.194224
N	0.703868	-0.334785	-1.012988
N	-1.071380	1.097762	-1.437246
N	-3.262354	0.938654	-0.850218
N	-1.767391	-0.797501	-0.285481
C	4.022656	1.371216	-0.237697
C	3.482188	-0.116173	2.745164
C	0.277090	0.866831	-1.525030
C	-2.072751	0.368936	-0.826109
C	-4.241114	0.262235	-0.264145
C	-2.759181	-1.463583	0.299013
C	-4.052800	-0.974213	0.341407
C	-5.691028	2.047987	-0.836962
C	-1.171926	-3.134379	0.842753
H	3.856454	1.795593	-1.222534
H	4.917966	0.754109	-0.238025
H	4.171932	2.199998	0.447624
H	3.177672	-0.049964	3.788938
H	3.499671	-1.155222	2.427283
H	4.462125	0.339226	2.619742
H	-1.367432	1.980080	-1.833568
H	-4.858337	-1.514127	0.816713
H	-5.475473	2.040022	-1.904728
H	-6.747565	2.252345	-0.687972
H	-5.104653	2.829639	-0.355168
H	-0.489395	-2.476940	1.381997
H	-1.211665	-4.093040	1.351852
H	-0.813926	-3.290738	-0.174911
H	0.001270	-0.905905	-0.515765

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	C16	1.767979
S1	N10	1.690097
S1	O4	1.449654
S1	O3	1.448518
S2	N10	1.673640
S2	N11	1.647124
S2	O5	1.443624
S2	O6	1.439976
O7	C17	1.212497
O8	C22	1.425863
O8	C19	1.322114
O9	C23	1.426222
O9	C20	1.321283
N10	C15	1.469782
N11	C17	1.374121
N11	H38	1.032982
N12	C18	1.381094
N12	C17	1.370914
N12	H30	1.011535
N13	C19	1.326271
N13	C18	1.319210
N14	C20	1.330017
N14	C18	1.321400
C15	H25	1.087383
C15	H26	1.085738
C15	H24	1.085183
C16	H27	1.089302
C16	H29	1.087840
C16	H28	1.086728
C19	C21	1.389590
C20	C21	1.383738
C21	H31	1.079960
C22	H34	1.089468
C22	H32	1.089335
C22	H33	1.086384
C23	H35	1.090348
C23	H37	1.090070
C23	H36	1.086182

Solvation input


CPCM Dielectric	-0.04810377Eh
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	-1948.89527258	Eh
Nuclear Repulsion	2604.82191645	Eh
Electronic Energy	-4553.71718903	Eh
One Electron Energy	-7858.57410383	Eh
Two Electron Energy	3304.85691480	Eh
Potential Energy	-3891.36310791	Eh
Kinetic Energy	1942.46783532	Eh
Virial Ratio	2.00330890
Dispersion correction	-0.021738464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64509	1.09750	-0.54759
y	0.23713	-0.61812	-0.38099
z	5.21335	-3.83712	1.37623
μ [Debye]			3.88738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89527258	Eh
Final Single Point Energy	-1948.91701105
CPCM Dielectric	-0.04810377	Eh
Nuclear Repulsion	2604.82191645	Eh
Dispersion correction	-0.021738464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License