orthosulfamuron_CONF428_water

Title:	orthosulfamuron_CONF428_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425828
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_CONF428_water
S	1.116707	1.175766	-1.885783
O	1.127518	0.419189	-3.113840
O	0.895263	2.603311	-1.896923
O	2.994873	0.693945	1.647077
O	0.378972	-1.594936	-1.064412
O	-5.736035	-0.552817	1.697965
O	-3.383430	3.211631	0.341192
N	2.536165	0.925513	-1.105309
N	2.209704	-1.341016	2.199306
N	-0.105050	0.618569	-0.893019
N	-1.534086	-0.991411	-0.028243
N	-3.626166	-0.782722	0.846181
N	-2.439003	1.138222	0.162957
C	3.225381	-0.311171	-1.103974
C	3.395921	-1.027431	0.086711
C	2.837568	-0.499772	1.368183
C	3.796798	-0.773490	-2.281548
C	4.184323	-2.174292	0.074934
C	4.542477	-1.940916	-2.282417
C	4.751666	-2.636392	-1.101042
C	1.777226	-0.843694	3.492932
C	1.701168	-2.652954	1.844807
C	-0.365535	-0.709806	-0.698752
C	-2.575308	-0.164491	0.340721
C	-4.643609	-0.005510	1.192333
C	-3.468453	1.903723	0.511802
C	-4.630392	1.376754	1.046462
C	-5.798959	-1.969380	1.846352
C	-2.193981	3.755831	-0.229215
H	2.583357	1.422473	-0.216754
H	3.683865	-0.206376	-3.194041
H	4.362051	-2.714389	0.995610
H	4.983229	-2.290758	-3.205975
H	5.360334	-3.529896	-1.091667
H	-0.827149	1.287557	-0.582979
H	0.829279	-0.306628	3.423090
H	2.520915	-0.183256	3.930179
H	1.642082	-1.689415	4.163464
H	1.844269	-2.872386	0.793906
H	2.182336	-3.432972	2.435308
H	0.629742	-2.690164	2.046991
H	-5.470106	1.994987	1.327431
H	-6.786866	-2.177092	2.247713
H	-5.045695	-2.335137	2.543224
H	-5.686510	-2.481017	0.891199
H	-1.321315	3.555021	0.392334
H	-2.353824	4.829201	-0.273609
H	-2.027271	3.383572	-1.240129
H	-1.691155	-1.977822	0.131764

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	1.669952
S1	N8	1.639093
S1	O3	1.444661
S1	O2	1.442446
O4	C16	1.235915
O5	C23	1.213035
O6	C28	1.425703
O6	C25	1.322348
O7	C29	1.426992
O7	C26	1.321726
N8	C14	1.415771
N8	H30	1.019179
N9	C21	1.451838
N9	C22	1.451020
N9	C16	1.338906
N10	C23	1.367542
N10	H35	1.032035
N11	C24	1.379882
N11	C23	1.376370
N11	H49	1.011573
N12	C25	1.326299
N12	C24	1.319849
N13	C26	1.329455
N13	C24	1.321832
C14	C15	1.399944
C14	C17	1.388141
C15	C16	1.494106
C15	C18	1.391764
C17	C19	1.385251
C17	H31	1.080285
C18	C20	1.385039
C18	H32	1.082098
C19	C20	1.386757
C19	H33	1.081486
C20	H34	1.081163
C21	H36	1.091751
C21	H38	1.087714
C21	H37	1.086479
C22	H41	1.090970
C22	H40	1.090249
C22	H39	1.083061
C25	C27	1.390002
C26	C27	1.383351
C27	H42	1.079942
C28	H44	1.089411
C28	H45	1.089373
C28	H43	1.086368
C29	H48	1.090099
C29	H46	1.090043
C29	H47	1.086114

Solvation input


CPCM Dielectric	-0.05380616Eh
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	-1800.02046193	Eh
Nuclear Repulsion	3194.66410004	Eh
Electronic Energy	-4994.68456197	Eh
One Electron Energy	-8818.80005773	Eh
Two Electron Energy	3824.11549576	Eh
Potential Energy	-3593.39740084	Eh
Kinetic Energy	1793.37693891	Eh
Virial Ratio	2.00370448
Dispersion correction	-0.028552735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22064	-0.68193	-1.90257
y	-11.23186	8.74681	-2.48505
z	15.34493	-12.49402	2.85091
μ [Debye]			10.76082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02046193	Eh
Final Single Point Energy	-1800.04901466
CPCM Dielectric	-0.05380616	Eh
Nuclear Repulsion	3194.66410004	Eh
Dispersion correction	-0.028552735	Eh

Report data

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