azimsulfuron_CONF10_water

Title:	azimsulfuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427277
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_CONF10_water
S	-1.874173	0.748609	1.513685
O	-1.687640	-0.411705	2.355558
O	-2.454280	1.947706	2.072774
O	-1.078895	2.744601	-0.460121
O	5.449556	1.240133	-1.551397
O	3.316834	-1.105088	1.839340
N	-3.874795	0.936827	-0.385874
N	-0.368919	1.081398	0.908902
N	-4.422248	0.283754	-1.394478
N	-1.866087	-3.118271	-1.160186
N	-0.488026	-1.875988	0.021086
N	-0.745973	-3.727728	-0.886561
N	1.089160	2.134472	-0.565496
N	0.086316	-3.015283	-0.186866
N	3.265250	1.699154	-1.056458
N	2.185049	0.495887	0.663007
C	-2.807833	0.267610	0.106150
C	-2.667073	-0.891616	-0.641284
C	-3.714565	-0.814615	-1.564650
C	-1.685214	-1.948986	-0.576346
C	-4.456184	2.204868	0.017916
C	-0.179622	2.033697	-0.057859
C	2.227439	1.401319	-0.297082
C	-0.456057	-5.075638	-1.322533
C	4.370476	1.004820	-0.824037
C	3.302386	-0.188552	0.886703
C	4.459124	0.024836	0.157361
C	5.389131	2.221505	-2.584113
C	2.142413	-1.304273	2.625112
H	-3.964050	-1.514679	-2.345438
H	0.401920	0.428035	1.106966
H	-3.708129	2.989755	0.020764
H	-4.919955	2.129151	0.997284
H	-5.218421	2.444730	-0.714812
H	-1.200471	-5.757224	-0.921087
H	0.526387	-5.349014	-0.954387
H	-0.465473	-5.118768	-2.407960
H	5.366674	-0.532041	0.337822
H	4.641717	1.969779	-3.335651
H	6.372759	2.220901	-3.045173
H	5.181096	3.214240	-2.186500
H	1.865697	-0.401650	3.170030
H	2.396311	-2.083102	3.338547
H	1.303232	-1.640960	2.016965
H	1.186434	2.825365	-1.297887

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	1.756199
S1	N8	1.655989
S1	O2	1.445639
S1	O3	1.444624
O4	C22	1.214863
O5	C28	1.425919
O5	C25	1.322437
O6	C29	1.427017
O6	C26	1.322030
N7	C21	1.452235
N7	C17	1.352164
N7	N9	1.320413
N8	C22	1.370158
N8	H31	1.029711
N9	C19	1.317645
N10	C20	1.319398
N10	N12	1.304210
N11	C20	1.339967
N11	N14	1.292713
N12	C24	1.446024
N12	N14	1.299945
N13	C23	1.380304
N13	C22	1.370277
N13	H45	1.011530
N15	C25	1.325762
N15	C23	1.320004
N16	C26	1.329262
N16	C23	1.320369
C17	C18	1.386462
C18	C20	1.444401
C18	C19	1.398490
C19	H30	1.077944
C21	H33	1.086268
C21	H32	1.084270
C21	H34	1.084172
C24	H37	1.086324
C24	H35	1.086218
C24	H36	1.084187
C25	C27	1.389737
C26	C27	1.384022
C27	H38	1.079965
C28	H41	1.089448
C28	H39	1.089405
C28	H40	1.086324
C29	H42	1.090062
C29	H44	1.089691
C29	H43	1.086291

Solvation input


CPCM Dielectric	-0.04521920Eh
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	-1826.99218899	Eh
Nuclear Repulsion	3199.36996514	Eh
Electronic Energy	-5026.36215413	Eh
One Electron Energy	-8864.39028918	Eh
Two Electron Energy	3838.02813505	Eh
Potential Energy	-3647.55437223	Eh
Kinetic Energy	1820.56218324	Eh
Virial Ratio	2.00353188
Dispersion correction	-0.025195688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.03948	-6.87963	2.15985
y	-4.12004	2.29981	-1.82024
z	-6.00937	4.01326	-1.99611
μ [Debye]			8.79133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99218899	Eh
Final Single Point Energy	-1827.01738468
CPCM Dielectric	-0.0452192	Eh
Nuclear Repulsion	3199.36996514	Eh
Dispersion correction	-0.025195688	Eh

Report data

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