azimsulfuron_CONF38_water

Title:	azimsulfuron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427253
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_CONF38_water
S	-2.060780	1.555694	-1.172105
O	-2.636629	2.875518	-1.059766
O	-1.993494	0.918980	-2.467640
O	-1.046077	2.404231	1.429166
O	2.793697	-0.591474	-2.532872
O	4.722558	-1.103684	1.655270
N	-4.017736	0.753334	0.605752
N	-0.501706	1.560345	-0.606996
N	-4.327179	-0.200792	1.465849
N	-0.485256	-2.128579	1.049860
N	-0.648044	-1.573304	-1.073050
N	0.466239	-2.643113	0.318803
N	0.997395	1.481773	1.172543
N	0.393325	-2.326317	-0.940333
N	1.892766	0.470635	-0.717639
N	2.865561	0.207422	1.417028
C	-2.850889	0.488680	-0.017159
C	-2.384979	-0.720634	0.473249
C	-3.357400	-1.091647	1.406810
C	-1.179472	-1.454972	0.152618
C	-4.897824	1.901233	0.482534
C	-0.235751	1.860249	0.709511
C	1.958266	0.681220	0.584879
C	1.508648	-3.491506	0.852638
C	2.816024	-0.334080	-1.238955
C	3.786735	-0.582878	0.881122
C	3.814579	-0.906732	-0.469804
C	1.788747	0.010308	-3.347363
C	4.713764	-0.806669	3.050654
H	-3.385053	-1.979369	2.017741
H	0.225577	1.060673	-1.140392
H	-4.434166	2.790650	0.899516
H	-5.795581	1.672390	1.045336
H	-5.169553	2.074853	-0.553784
H	1.073772	-4.414132	1.227396
H	2.022207	-2.982113	1.663021
H	2.207194	-3.716553	0.054606
H	4.564525	-1.559172	-0.891862
H	0.788038	-0.313471	-3.061444
H	1.990278	-0.329703	-4.359052
H	1.847611	1.098168	-3.320387
H	3.800621	-1.157091	3.531006
H	4.833459	0.259841	3.236719
H	5.563221	-1.340016	3.467401
H	1.137799	1.663223	2.158175

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	1.759742
S1	N8	1.658337
S1	O3	1.445110
S1	O2	1.444354
O4	C22	1.212620
O5	C28	1.426696
O5	C25	1.319459
O6	C29	1.426672
O6	C26	1.321480
N7	C21	1.451692
N7	C17	1.348922
N7	N9	1.321317
N8	C22	1.376178
N8	H31	1.031079
N9	C19	1.318173
N10	C20	1.319366
N10	N12	1.305577
N11	C20	1.341149
N11	N14	1.291933
N12	C24	1.446156
N12	N14	1.300423
N13	C23	1.381849
N13	C22	1.370508
N13	H45	1.011982
N15	C25	1.331068
N15	C23	1.321056
N16	C26	1.326775
N16	C23	1.319144
C17	C18	1.385645
C18	C20	1.447516
C18	C19	1.398138
C19	H30	1.077985
C21	H32	1.086239
C21	H34	1.085327
C21	H33	1.084012
C24	H35	1.086646
C24	H36	1.086253
C24	H37	1.084190
C25	C27	1.384426
C26	C27	1.389481
C27	H38	1.079921
C28	H39	1.089955
C28	H41	1.089785
C28	H40	1.086157
C29	H42	1.089662
C29	H43	1.089216
C29	H44	1.086147

Solvation input


CPCM Dielectric	-0.05017097Eh
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	-1826.98914431	Eh
Nuclear Repulsion	3341.05849529	Eh
Electronic Energy	-5168.04763960	Eh
One Electron Energy	-9146.84703644	Eh
Two Electron Energy	3978.79939684	Eh
Potential Energy	-3647.56330791	Eh
Kinetic Energy	1820.57416360	Eh
Virial Ratio	2.00352360
Dispersion correction	-0.030982363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87555	-7.84606	3.02950
y	-6.71933	4.50528	-2.21405
z	5.58002	-3.85810	1.72192
μ [Debye]			10.49393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98914431	Eh
Final Single Point Energy	-1827.02012667
CPCM Dielectric	-0.05017097	Eh
Nuclear Repulsion	3341.05849529	Eh
Dispersion correction	-0.030982363	Eh

Report data

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