orthosulfamuron_CONF375_water

Title:	orthosulfamuron_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425857
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_CONF375_water
S	1.842024	0.781052	1.870578
O	1.956928	2.163198	1.466221
O	2.153534	0.364323	3.216242
O	-0.024264	-1.162769	-1.283157
O	0.402168	-1.760525	2.152159
O	-5.517093	-0.430780	-0.855707
O	-2.543418	3.113158	-0.464687
N	2.775532	-0.121207	0.872307
N	1.559627	-2.728919	-0.863040
N	0.249248	0.420501	1.549825
N	-1.570726	-1.008280	1.353142
N	-3.531635	-0.731856	0.237149
N	-2.032464	1.078400	0.442223
C	2.911822	0.211448	-0.503081
C	2.205641	-0.468544	-1.493590
C	1.153736	-1.492943	-1.183777
C	3.800362	1.221971	-0.850697
C	2.400629	-0.122796	-2.826764
C	3.983674	1.562446	-2.180258
C	3.287295	0.884407	-3.170899
C	0.601534	-3.751482	-0.495637
C	2.944552	-3.128793	-0.731433
C	-0.254992	-0.840819	1.705398
C	-2.403296	-0.175388	0.638032
C	-4.365417	0.057320	-0.425180
C	-2.874116	1.853293	-0.233069
C	-4.091861	1.391846	-0.700888
C	-5.826382	-1.800297	-0.606736
C	-1.280124	3.589764	-0.005922
H	2.863234	-1.091962	1.153753
H	4.358895	1.730318	-0.077067
H	1.857636	-0.649389	-3.601021
H	4.679208	2.347948	-2.442088
H	3.433806	1.138942	-4.211742
H	-0.348918	1.120371	1.089382
H	-0.413563	-3.380321	-0.582168
H	0.768964	-4.076424	0.531146
H	0.711568	-4.617273	-1.149482
H	3.210836	-3.298807	0.314484
H	3.106777	-4.064119	-1.267325
H	3.622600	-2.392516	-1.152289
H	-4.778942	2.023199	-1.244503
H	-5.105846	-2.468174	-1.077454
H	-6.805301	-1.963205	-1.048667
H	-5.875294	-2.015891	0.459957
H	-1.189352	3.517086	1.077813
H	-1.238817	4.636567	-0.292779
H	-0.454531	3.062755	-0.485477
H	-1.898885	-1.960375	1.444099

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	1.664276
S1	N8	1.637698
S1	O2	1.444657
S1	O3	1.442745
O4	C16	1.227426
O5	C23	1.215448
O6	C28	1.425911
O6	C25	1.322858
O7	C29	1.426019
O7	C26	1.322977
N8	C14	1.421593
N8	H30	1.014529
N9	C21	1.448642
N9	C22	1.447493
N9	C16	1.339872
N10	C23	1.367256
N10	H35	1.029383
N11	C24	1.377775
N11	C23	1.372328
N11	H49	1.011161
N12	C25	1.325395
N12	C24	1.320421
N13	C26	1.328479
N13	C24	1.322060
C14	C15	1.393624
C14	C17	1.389783
C15	C16	1.500627
C15	C18	1.391012
C17	C19	1.384651
C17	H31	1.081147
C18	C20	1.385303
C18	H32	1.082412
C19	C20	1.387822
C19	H33	1.081358
C20	H34	1.081484
C21	H38	1.090511
C21	H37	1.089910
C21	H36	1.084283
C22	H39	1.092591
C22	H40	1.090106
C22	H41	1.085805
C25	C27	1.389895
C26	C27	1.383724
C27	H42	1.079909
C28	H43	1.089407
C28	H45	1.089361
C28	H44	1.086335
C29	H48	1.090557
C29	H46	1.089956
C29	H47	1.086181

Solvation input


CPCM Dielectric	-0.05225815Eh
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	-1800.01784790	Eh
Nuclear Repulsion	3281.00578822	Eh
Electronic Energy	-5081.02363613	Eh
One Electron Energy	-8992.32046449	Eh
Two Electron Energy	3911.29682836	Eh
Potential Energy	-3593.40350248	Eh
Kinetic Energy	1793.38565458	Eh
Virial Ratio	2.00369814
Dispersion correction	-0.031381922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66238	-0.71390	-0.05151
y	-11.36090	9.64453	-1.71637
z	-12.12945	9.50518	-2.62427
μ [Debye]			7.97144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.0178479	Eh
Final Single Point Energy	-1800.04922982
CPCM Dielectric	-0.05225815	Eh
Nuclear Repulsion	3281.00578822	Eh
Dispersion correction	-0.031381922	Eh

Report data

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