azimsulfuron_CONF30_water

Title:	azimsulfuron_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427259
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_CONF30_water
S	-1.528412	1.526374	1.187493
O	-0.999605	1.042027	2.443931
O	-2.088242	2.856431	1.112404
O	-1.476007	1.970457	-1.705384
O	3.755287	-0.002763	1.151789
O	4.802309	-0.018889	-3.369590
N	-3.947629	0.685819	0.137054
N	-0.269110	1.387660	0.124545
N	-4.656743	-0.402104	-0.100159
N	-1.756360	-3.067948	1.629293
N	-0.266134	-1.566173	1.029771
N	-0.529439	-3.468775	1.821864
N	0.665523	1.325177	-2.001259
N	0.370691	-2.596739	1.479352
N	2.200842	0.658962	-0.389442
N	2.728017	0.661572	-2.689675
C	-2.725185	0.373583	0.622410
C	-2.652908	-1.008032	0.701781
C	-3.899492	-1.429380	0.231174
C	-1.568379	-1.862817	1.128416
C	-4.546951	1.980638	-0.133264
C	-0.429122	1.590462	-1.220469
C	1.920804	0.859514	-1.664231
C	-0.181546	-4.748483	2.403263
C	3.420035	0.209945	-0.109322
C	3.939064	0.209859	-2.394267
C	4.359247	-0.042237	-1.093848
C	2.802309	0.273192	2.177526
C	4.405250	0.220443	-4.718096
H	-4.258507	-2.438997	0.113775
H	0.596900	0.930131	0.443865
H	-3.913644	2.571232	-0.785566
H	-4.739104	2.522282	0.788448
H	-5.489858	1.790226	-0.633192
H	0.229254	-4.601995	3.398365
H	0.549611	-5.245144	1.773359
H	-1.079042	-5.351938	2.464866
H	5.349307	-0.409220	-0.867006
H	1.920436	-0.359481	2.085777
H	2.506395	1.322292	2.181487
H	3.304340	0.044617	3.113263
H	4.152850	1.267000	-4.884727
H	3.561278	-0.404980	-5.006822
H	5.266551	-0.040198	-5.326608
H	0.512221	1.468693	-2.990742

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	1.755139
S1	N8	1.653766
S1	O2	1.446674
S1	O3	1.445026
O4	C22	1.214704
O5	C28	1.427044
O5	C25	1.322134
O6	C29	1.425975
O6	C26	1.322412
N7	C21	1.452176
N7	C17	1.351825
N7	N9	1.320110
N8	C22	1.369597
N8	H31	1.030180
N9	C19	1.318524
N10	C20	1.318543
N10	N12	1.305021
N11	C20	1.339243
N11	N14	1.292182
N12	C24	1.448001
N12	N14	1.299229
N13	C23	1.380638
N13	C22	1.370495
N13	H45	1.011521
N15	C25	1.329103
N15	C23	1.320503
N16	C26	1.325875
N16	C23	1.319966
C17	C18	1.385779
C18	C20	1.445295
C18	C19	1.397489
C19	H30	1.077961
C21	H33	1.086211
C21	H32	1.084148
C21	H34	1.084093
C24	H35	1.086482
C24	H36	1.085376
C24	H37	1.083260
C25	C27	1.383838
C26	C27	1.389675
C27	H38	1.079978
C28	H40	1.090042
C28	H39	1.089217
C28	H41	1.086225
C29	H43	1.089406
C29	H42	1.089382
C29	H44	1.086306

Solvation input


CPCM Dielectric	-0.04515947Eh
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	-1826.99200437	Eh
Nuclear Repulsion	3197.32761480	Eh
Electronic Energy	-5024.31961916	Eh
One Electron Energy	-8860.36821211	Eh
Two Electron Energy	3836.04859294	Eh
Potential Energy	-3647.56330039	Eh
Kinetic Energy	1820.57129603	Eh
Virial Ratio	2.00352675
Dispersion correction	-0.025290345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83636	-6.02172	1.81464
y	-6.69816	4.07685	-2.62131
z	-3.68762	2.90082	-0.78680
μ [Debye]			8.34671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99200437	Eh
Final Single Point Energy	-1827.01729471
CPCM Dielectric	-0.04515947	Eh
Nuclear Repulsion	3197.3276148	Eh
Dispersion correction	-0.025290345	Eh

Report data

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