azimsulfuron_CONF47_water

Title:	azimsulfuron_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427244
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_CONF47_water
S	-2.104333	0.764809	-1.354421
O	-2.754118	1.937249	-1.891758
O	-2.004590	-0.433842	-2.158928
O	-1.082270	2.705014	0.580144
O	5.327426	0.571289	1.274381
O	2.984750	-1.035181	-2.394781
N	-3.909022	0.993970	0.725905
N	-0.539371	1.120365	-0.946785
N	-4.311285	0.394395	1.831242
N	-0.405335	-1.666778	0.264310
N	-1.659933	-2.930386	1.555646
N	0.157562	-2.808317	0.555003
N	1.051049	1.966732	0.519781
N	-0.565239	-3.571756	1.319742
N	3.185676	1.278626	0.900104
N	2.002322	0.457746	-0.968956
C	-2.859404	0.345441	0.174199
C	-2.575764	-0.744489	0.982120
C	-3.526596	-0.649993	2.003451
C	-1.552497	-1.761314	0.903304
C	-4.588693	2.205731	0.305153
C	-0.245087	1.984323	0.075349
C	2.122312	1.191134	0.123589
C	1.475410	-3.186347	0.098906
C	4.229237	0.543836	0.540212
C	3.055654	-0.275010	-1.314891
C	4.230313	-0.274270	-0.583967
C	5.356549	1.375468	2.451560
C	1.788483	-1.029241	-3.170118
H	-3.652027	-1.298981	2.854805
H	0.204973	0.483826	-1.263663
H	-5.069803	2.072252	-0.658700
H	-3.896901	3.041184	0.263541
H	-5.348249	2.411418	1.050763
H	1.500497	-3.214895	-0.986384
H	1.694025	-4.175239	0.486082
H	2.213353	-2.485251	0.478830
H	5.086842	-0.868268	-0.866443
H	6.345192	1.232403	2.878272
H	4.605702	1.057741	3.174234
H	5.214623	2.430937	2.222966
H	1.969537	-1.712859	-3.994344
H	1.572118	-0.038985	-3.570546
H	0.930373	-1.388717	-2.600404
H	1.226481	2.569121	1.313348

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	1.755756
S1	N8	1.655806
S1	O3	1.447047
S1	O2	1.444149
O4	C22	1.214532
O5	C28	1.425939
O5	C25	1.321278
O6	C29	1.425566
O6	C26	1.322516
N7	C21	1.451671
N7	C17	1.351543
N7	N9	1.320256
N8	C22	1.370323
N8	H31	1.029389
N9	C19	1.317626
N10	C20	1.316522
N10	N12	1.305552
N11	C20	1.343064
N11	N14	1.290489
N12	C24	1.444872
N12	N14	1.300041
N13	C23	1.380625
N13	C22	1.370328
N13	H45	1.011631
N15	C25	1.326069
N15	C23	1.319611
N16	C26	1.328951
N16	C23	1.321329
C17	C18	1.386050
C18	C20	1.444722
C18	C19	1.398616
C19	H30	1.077832
C21	H32	1.085493
C21	H33	1.085490
C21	H34	1.084051
C24	H37	1.086480
C24	H35	1.085955
C24	H36	1.084253
C25	C27	1.390351
C26	C27	1.383501
C27	H38	1.079939
C28	H40	1.089486
C28	H41	1.089226
C28	H39	1.086262
C29	H44	1.090940
C29	H43	1.089846
C29	H42	1.086031

Solvation input


CPCM Dielectric	-0.04749765Eh
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	-1826.99133506	Eh
Nuclear Repulsion	3258.74997583	Eh
Electronic Energy	-5085.74131088	Eh
One Electron Energy	-8981.18082453	Eh
Two Electron Energy	3895.43951365	Eh
Potential Energy	-3647.56812646	Eh
Kinetic Energy	1820.57679141	Eh
Virial Ratio	2.00352336
Dispersion correction	-0.028015531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77015	-9.84945	3.92070
y	-0.40062	0.15198	-0.24864
z	0.89243	-0.63906	0.25338
μ [Debye]			10.00640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99133506	Eh
Final Single Point Energy	-1827.01935059
CPCM Dielectric	-0.04749765	Eh
Nuclear Repulsion	3258.74997583	Eh
Dispersion correction	-0.028015531	Eh

Report data

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