orthosulfamuron_CONF389_water

Title:	orthosulfamuron_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425844
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF389_water
S	1.767394	0.862852	2.304252
O	2.714171	1.937966	2.470838
O	1.322583	0.116804	3.459967
O	3.834995	0.016633	-1.168269
O	1.282905	2.460775	-0.154789
O	-4.138455	-0.898134	-2.095358
O	-3.149024	-1.146204	2.430486
N	2.409373	-0.153484	1.175185
N	2.430811	0.636294	-2.810283
N	0.341875	1.406274	1.627729
N	-0.850937	1.738305	-0.340871
N	-2.516316	0.451741	-1.215411
N	-2.017454	0.322773	1.087686
C	1.572904	-0.949620	0.362816
C	1.659765	-0.873038	-1.037872
C	2.709345	-0.021953	-1.677338
C	0.644326	-1.800363	0.952249
C	0.836285	-1.694901	-1.803620
C	-0.202679	-2.566580	0.167904
C	-0.103162	-2.523759	-1.213308
C	3.506570	1.372074	-3.451428
C	1.102994	0.997399	-3.268562
C	0.327791	1.905831	0.344144
C	-1.838340	0.786476	-0.136266
C	-3.437102	-0.488958	-1.052450
C	-2.940376	-0.623933	1.234356
C	-3.701351	-1.084671	0.174525
C	-3.850328	-0.352904	-3.381301
C	-2.377515	-0.685205	3.537160
H	3.220970	0.232307	0.695931
H	0.595540	-1.888713	2.028436
H	0.928688	-1.691618	-2.881520
H	-0.923837	-3.217271	0.643565
H	-0.741270	-3.140774	-1.830247
H	-0.518233	0.926204	1.931532
H	3.219287	1.580473	-4.479552
H	4.424588	0.791218	-3.469787
H	3.701299	2.322639	-2.950796
H	0.995904	2.083278	-3.258313
H	0.936486	0.650910	-4.288195
H	0.327072	0.574886	-2.641553
H	-4.448918	-1.854904	0.293969
H	-4.514904	-0.865089	-4.071146
H	-2.817433	-0.538580	-3.674427
H	-4.049504	0.717299	-3.419758
H	-2.757612	-1.219341	4.403079
H	-2.497158	0.385715	3.698326
H	-1.320217	-0.923845	3.418727
H	-0.834407	2.125657	-1.275214

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	N10	1.668860
S1	N8	1.649202
S1	O3	1.445725
S1	O2	1.442223
O4	C16	1.236013
O5	C23	1.212081
O6	C28	1.426163
O6	C25	1.321733
O7	C29	1.425648
O7	C26	1.321752
N8	C14	1.411898
N8	H30	1.018434
N9	C21	1.452479
N9	C22	1.450350
N9	C16	1.339565
N10	C23	1.377442
N10	H35	1.030800
N11	C24	1.386653
N11	C23	1.373576
N11	H49	1.011589
N12	C25	1.326393
N12	C24	1.317669
N13	C26	1.330244
N13	C24	1.321045
C14	C15	1.405467
C14	C17	1.390486
C15	C16	1.494952
C15	C18	1.392820
C17	C19	1.385533
C17	H31	1.080909
C18	C20	1.384931
C18	H32	1.081858
C19	C20	1.385454
C19	H33	1.081536
C20	H34	1.080973
C21	H38	1.091845
C21	H36	1.087658
C21	H37	1.086503
C22	H39	1.091195
C22	H40	1.089693
C22	H41	1.083380
C25	C27	1.389305
C26	C27	1.383692
C27	H42	1.079992
C28	H44	1.089619
C28	H45	1.089259
C28	H43	1.086223
C29	H48	1.090346
C29	H47	1.089568
C29	H46	1.086090

Solvation input


CPCM Dielectric	-0.05618592Eh
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	-1800.01674284	Eh
Nuclear Repulsion	3383.01915668	Eh
Electronic Energy	-5183.03589953	Eh
One Electron Energy	-9194.06621220	Eh
Two Electron Energy	4011.03031267	Eh
Potential Energy	-3593.39574063	Eh
Kinetic Energy	1793.37899778	Eh
Virial Ratio	2.00370125
Dispersion correction	-0.036054625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81247	2.35751	-4.45496
y	-3.74437	2.31834	-1.42603
z	-19.90108	16.16770	-3.73338
μ [Debye]			15.21227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01674284	Eh
Final Single Point Energy	-1800.05279747
CPCM Dielectric	-0.05618592	Eh
Nuclear Repulsion	3383.01915668	Eh
Dispersion correction	-0.036054625	Eh

Report data

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