azimsulfuron_CONF13_water

Title:	azimsulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427274
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF13_water
S	-1.535559	1.568554	1.190221
O	-1.003210	1.107197	2.453216
O	-2.112840	2.889740	1.099757
O	-1.486333	1.980886	-1.708018
O	3.738361	0.043984	1.178010
O	4.741537	-0.182356	-3.347574
N	-3.944229	0.685286	0.152035
N	-0.273502	1.432283	0.129361
N	-4.638699	-0.413685	-0.078020
N	-1.687940	-3.063088	1.561889
N	-0.226741	-1.491992	1.080779
N	-0.455852	-3.438639	1.769180
N	0.653022	1.324213	-1.997811
N	0.427980	-2.525716	1.495077
N	2.188313	0.684787	-0.376025
N	2.692251	0.581344	-2.678934
C	-2.715057	0.393061	0.632573
C	-2.621403	-0.987439	0.714327
C	-3.864451	-1.428499	0.251543
C	-1.522251	-1.828986	1.127961
C	-4.563205	1.970130	-0.119091
C	-0.438800	1.608210	-1.218648
C	1.900142	0.840710	-1.655279
C	-0.103143	-4.746476	2.274111
C	3.397242	0.213790	-0.087948
C	3.893331	0.108632	-2.375577
C	4.319323	-0.103214	-1.069777
C	2.806170	0.396938	2.199311
C	4.338583	0.007736	-4.701679
H	-4.208682	-2.443673	0.138031
H	0.595911	0.982480	0.452346
H	-5.497093	1.766128	-0.630396
H	-3.933482	2.574792	-0.761677
H	-4.774576	2.503743	0.803206
H	0.977988	-4.812719	2.319956
H	-0.488921	-5.511708	1.607099
H	-0.520650	-4.880423	3.267906
H	5.301273	-0.488002	-0.837483
H	3.313914	0.201952	3.139550
H	1.906395	-0.215063	2.149805
H	2.538450	1.452556	2.153650
H	5.184072	-0.310420	-5.305059
H	4.120312	1.053593	-4.914808
H	3.470824	-0.600828	-4.953656
H	0.496213	1.441555	-2.990173

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	C17	1.756124
S1	N8	1.654322
S1	O2	1.446168
S1	O3	1.444635
O4	C22	1.214782
O5	C28	1.427099
O5	C25	1.322061
O6	C29	1.425520
O6	C26	1.322462
N7	C21	1.451711
N7	C17	1.351731
N7	N9	1.320209
N8	C22	1.369453
N8	H31	1.030787
N9	C19	1.318302
N10	C20	1.318618
N10	N12	1.304626
N11	C20	1.339454
N11	N14	1.291854
N12	C24	1.445613
N12	N14	1.299892
N13	C23	1.380729
N13	C22	1.371067
N13	H45	1.011504
N15	C25	1.329036
N15	C23	1.320547
N16	C26	1.325924
N16	C23	1.320067
C17	C18	1.386086
C18	C20	1.444794
C18	C19	1.397809
C19	H30	1.077942
C21	H34	1.086302
C21	H32	1.084065
C21	H33	1.084013
C24	H37	1.086224
C24	H36	1.085960
C24	H35	1.084128
C25	C27	1.383732
C26	C27	1.389770
C27	H38	1.079930
C28	H41	1.089995
C28	H40	1.089308
C28	H39	1.086220
C29	H43	1.089442
C29	H44	1.089426
C29	H42	1.086344

Solvation input


CPCM Dielectric	-0.04519525Eh
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	-1826.99253204	Eh
Nuclear Repulsion	3203.26465764	Eh
Electronic Energy	-5030.25718967	Eh
One Electron Energy	-8872.20949927	Eh
Two Electron Energy	3841.95230960	Eh
Potential Energy	-3647.56700090	Eh
Kinetic Energy	1820.57446886	Eh
Virial Ratio	2.00352530
Dispersion correction	-0.025390833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83188	-5.98573	1.84615
y	-7.05923	4.37266	-2.68656
z	-3.94742	3.08009	-0.86733
μ [Debye]			8.57387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99253204	Eh
Final Single Point Energy	-1827.01792287
CPCM Dielectric	-0.04519525	Eh
Nuclear Repulsion	3203.26465764	Eh
Dispersion correction	-0.025390833	Eh

Report data

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