orthosulfamuron_CONF379_water

Title:	orthosulfamuron_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425853
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_CONF379_water
S	1.815410	0.788592	1.857896
O	1.921594	2.174194	1.462786
O	2.104971	0.370482	3.207750
O	0.043432	-1.232903	-1.316449
O	0.403851	-1.773664	2.087324
O	-5.579653	-0.424618	-0.796827
O	-2.594891	3.113569	-0.441889
N	2.779328	-0.098844	0.876025
N	1.670710	-2.743261	-0.860508
N	0.234867	0.410191	1.500614
N	-1.575903	-1.029414	1.298588
N	-3.566784	-0.739393	0.240827
N	-2.060637	1.067471	0.425001
C	2.928125	0.232762	-0.497645
C	2.254181	-0.468589	-1.496086
C	1.230066	-1.523649	-1.196685
C	3.795227	1.264794	-0.836438
C	2.457948	-0.121150	-2.827525
C	3.988620	1.605551	-2.164476
C	3.322988	0.907804	-3.162494
C	0.741294	-3.794444	-0.500322
C	3.066463	-3.101275	-0.722343
C	-0.260514	-0.855412	1.648239
C	-2.427492	-0.187997	0.618027
C	-4.416201	0.057375	-0.391943
C	-2.919556	1.850710	-0.218246
C	-4.148682	1.394686	-0.660637
C	-5.890154	-1.792873	-0.544112
C	-1.324905	3.587266	0.001120
H	2.876402	-1.067364	1.161409
H	4.329959	1.788597	-0.056422
H	1.940247	-0.664640	-3.607369
H	4.667357	2.407876	-2.419227
H	3.477433	1.163022	-4.202025
H	-0.373602	1.114706	1.061213
H	0.843503	-4.636553	-1.186287
H	-0.282249	-3.438219	-0.539954
H	0.948267	-4.150008	0.509149
H	3.723226	-2.358126	-1.164464
H	3.341266	-3.237232	0.326353
H	3.251899	-4.045220	-1.234995
H	-4.850185	2.032444	-1.177703
H	-5.914844	-2.011043	0.522992
H	-5.184865	-2.463699	-1.033463
H	-6.880264	-1.949452	-0.962880
H	-1.289192	4.636874	-0.276226
H	-0.506203	3.065708	-0.495815
H	-1.217439	3.504753	1.082725
H	-1.902093	-1.982327	1.390115

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	1.664017
S1	N8	1.637300
S1	O2	1.444742
S1	O3	1.442487
O4	C16	1.227590
O5	C23	1.215468
O6	C28	1.425622
O6	C25	1.322826
O7	C29	1.426012
O7	C26	1.322965
N8	C14	1.420941
N8	H30	1.014346
N9	C21	1.448632
N9	C22	1.447546
N9	C16	1.339640
N10	C23	1.367094
N10	H35	1.029393
N11	C24	1.377080
N11	C23	1.372145
N11	H49	1.011346
N12	C25	1.325423
N12	C24	1.320721
N13	C26	1.328522
N13	C24	1.322135
C14	C15	1.393908
C14	C17	1.389869
C15	C16	1.500535
C15	C18	1.391030
C17	C19	1.384630
C17	H31	1.081079
C18	C20	1.385368
C18	H32	1.082383
C19	C20	1.387788
C19	H33	1.081345
C20	H34	1.081487
C21	H36	1.090936
C21	H38	1.090090
C21	H37	1.084485
C22	H40	1.092595
C22	H41	1.090060
C22	H39	1.085854
C25	C27	1.390023
C26	C27	1.383625
C27	H42	1.079907
C28	H43	1.089458
C28	H44	1.089451
C28	H45	1.086371
C29	H47	1.090523
C29	H48	1.090058
C29	H46	1.086220

Solvation input


CPCM Dielectric	-0.05299102Eh
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	-1800.01853725	Eh
Nuclear Repulsion	3273.03807762	Eh
Electronic Energy	-5073.05661488	Eh
One Electron Energy	-8976.44038922	Eh
Two Electron Energy	3903.38377434	Eh
Potential Energy	-3593.40353037	Eh
Kinetic Energy	1793.38499311	Eh
Virial Ratio	2.00369890
Dispersion correction	-0.031114846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10358	-1.08905	0.01453
y	-11.23930	9.58460	-1.65470
z	-11.85204	9.31359	-2.53845
μ [Debye]			7.70210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01853725	Eh
Final Single Point Energy	-1800.0496521
CPCM Dielectric	-0.05299102	Eh
Nuclear Repulsion	3273.03807762	Eh
Dispersion correction	-0.031114846	Eh

Report data

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