azimsulfuron_CONF28_water

Title:	azimsulfuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427262
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_CONF28_water
S	-1.984403	0.807394	-1.280768
O	-2.607144	2.024976	-1.745783
O	-1.866949	-0.319143	-2.179306
O	-1.016032	2.721926	0.706580
O	5.602975	1.232386	1.058114
O	3.123347	-1.027795	-2.149185
N	-3.822961	0.917260	0.784049
N	-0.434380	1.119726	-0.790475
N	-4.300927	0.212667	1.792827
N	-1.828883	-3.210457	1.102936
N	-0.477223	-1.857033	0.019566
N	-0.721115	-3.792252	0.735033
N	1.152900	2.114596	0.584605
N	0.094894	-3.013886	0.090000
N	3.374043	1.686166	0.822448
N	2.119903	0.523888	-0.803723
C	-2.805342	0.267869	0.175028
C	-2.623189	-0.932817	0.843549
C	-3.595608	-0.899495	1.847462
C	-1.656984	-1.987274	0.639627
C	-4.422781	2.205667	0.488893
C	-0.158377	2.031452	0.193117
C	2.260608	1.401414	0.172838
C	-0.410257	-5.178351	1.015161
C	4.450801	1.008552	0.448736
C	3.209122	-0.143120	-1.170528
C	4.437166	0.058351	-0.565424
C	5.657685	2.192412	2.110178
C	1.867695	-1.217427	-2.800392
H	-3.791543	-1.638814	2.607119
H	0.317365	0.476704	-1.078768
H	-4.983601	2.171209	-0.440820
H	-3.667347	2.981348	0.438132
H	-5.103463	2.427825	1.302852
H	-1.239933	-5.608939	1.562776
H	0.492683	-5.236155	1.615738
H	-0.267729	-5.718756	0.083903
H	5.323006	-0.483756	-0.861580
H	6.686335	2.184579	2.459417
H	4.998199	1.925852	2.935350
H	5.407811	3.192345	1.757008
H	2.046870	-1.960852	-3.571887
H	1.514999	-0.299053	-3.270024
H	1.111590	-1.594953	-2.113060
H	1.323095	2.780912	1.326418

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	1.756237
S1	N8	1.655449
S1	O3	1.445770
S1	O2	1.444490
O4	C22	1.214895
O5	C28	1.425301
O5	C25	1.322478
O6	C29	1.427127
O6	C26	1.322035
N7	C21	1.451514
N7	C17	1.352096
N7	N9	1.320051
N8	C22	1.369261
N8	H31	1.030393
N9	C19	1.318091
N10	C20	1.319235
N10	N12	1.304219
N11	C20	1.339132
N11	N14	1.292512
N12	C24	1.447886
N12	N14	1.299150
N13	C23	1.380289
N13	C22	1.370993
N13	H45	1.011548
N15	C25	1.325982
N15	C23	1.320157
N16	C26	1.328850
N16	C23	1.320425
C17	C18	1.386271
C18	C20	1.444651
C18	C19	1.398052
C19	H30	1.077990
C21	H32	1.086312
C21	H34	1.084072
C21	H33	1.083946
C24	H37	1.086091
C24	H36	1.085972
C24	H35	1.083352
C25	C27	1.389816
C26	C27	1.383775
C27	H38	1.079954
C28	H41	1.089510
C28	H40	1.089442
C28	H39	1.086347
C29	H43	1.090119
C29	H44	1.089333
C29	H42	1.086273

Solvation input


CPCM Dielectric	-0.04537020Eh
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	-1826.99164781	Eh
Nuclear Repulsion	3198.75792154	Eh
Electronic Energy	-5025.74956934	Eh
One Electron Energy	-8863.19711510	Eh
Two Electron Energy	3837.44754575	Eh
Potential Energy	-3647.56511353	Eh
Kinetic Energy	1820.57346572	Eh
Virial Ratio	2.00352536
Dispersion correction	-0.025252688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.43482	-7.14992	2.28489
y	-4.36203	2.42831	-1.93372
z	4.58599	-2.96488	1.62110
μ [Debye]			8.65256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99164781	Eh
Final Single Point Energy	-1827.0169005
CPCM Dielectric	-0.0453702	Eh
Nuclear Repulsion	3198.75792154	Eh
Dispersion correction	-0.025252688	Eh

Report data

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