orthosulfamuron_CONF428_gas

Title:	orthosulfamuron_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425900
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_gas
S	1.075622	1.104582	-1.853650
O	1.138771	0.257245	-3.012217
O	0.859166	2.526704	-1.949748
O	2.675744	0.461886	1.739900
O	0.384493	-1.522776	-0.501654
O	-5.883397	-0.310132	1.773611
O	-3.640898	3.305959	-0.084481
N	2.424563	0.856719	-0.958378
N	2.386939	-1.723623	2.198581
N	-0.211851	0.641331	-0.873605
N	-1.645068	-0.835938	0.200860
N	-3.759297	-0.574780	0.987263
N	-2.625725	1.265574	0.038958
C	3.244154	-0.286868	-1.028713
C	3.480114	-1.053206	0.118770
C	2.801094	-0.708926	1.403000
C	3.895127	-0.603082	-2.214872
C	4.426735	-2.072140	0.065867
C	4.793715	-1.653927	-2.259115
C	5.080866	-2.379722	-1.113290
C	1.873400	-1.394616	3.509733
C	2.057318	-3.055654	1.738833
C	-0.417428	-0.624611	-0.416141
C	-2.717147	-0.000991	0.410538
C	-4.807761	0.204747	1.205125
C	-3.685305	2.035376	0.265787
C	-4.838803	1.551505	0.861464
C	-5.873275	-1.685288	2.121349
C	-2.461821	3.810125	-0.698351
H	2.401190	1.286062	-0.034868
H	3.714318	-0.009097	-3.098171
H	4.657417	-2.629882	0.964534
H	5.294644	-1.885309	-3.189522
H	5.812704	-3.175575	-1.136317
H	-0.954879	1.330066	-0.726148
H	0.798948	-1.190252	3.486017
H	2.376450	-0.521583	3.914007
H	2.045568	-2.237829	4.178984
H	2.228936	-3.167657	0.674967
H	2.636216	-3.810297	2.275957
H	0.997515	-3.251942	1.915188
H	-5.699634	2.175661	1.044714
H	-6.847481	-1.883587	2.560083
H	-5.093856	-1.913261	2.848912
H	-5.731013	-2.322911	1.248450
H	-1.589086	3.709337	-0.052162
H	-2.652810	4.864385	-0.877079
H	-2.254782	3.319171	-1.649992
H	-1.783823	-1.783278	0.517674

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	1.683056
S1	N8	1.637861
S1	O3	1.441707
S1	O2	1.436748
O4	C16	1.224751
O5	C23	1.207100
O6	C28	1.418477
O6	C25	1.321086
O7	C29	1.421704
O7	C26	1.318727
N8	C14	1.408711
N8	H30	1.018701
N9	C22	1.447178
N9	C21	1.446059
N9	C16	1.354283
N10	C23	1.361670
N10	H35	1.023812
N11	C23	1.390126
N11	C24	1.374938
N11	H49	1.008502
N12	C25	1.324539
N12	C24	1.322090
N13	C26	1.329194
N13	C24	1.323109
C14	C15	1.399882
C14	C17	1.389507
C15	C16	1.492931
C15	C18	1.391803
C17	C19	1.383363
C17	H31	1.079688
C18	C20	1.383078
C18	H32	1.082540
C19	C20	1.386416
C19	H33	1.081723
C20	H34	1.081434
C21	H36	1.093972
C21	H38	1.090205
C21	H37	1.085672
C22	H40	1.092296
C22	H41	1.092160
C22	H39	1.083424
C25	C27	1.390260
C26	C27	1.385467
C27	H42	1.078972
C28	H44	1.090327
C28	H45	1.090300
C28	H43	1.086686
C29	H48	1.090652
C29	H46	1.090589
C29	H47	1.086225

Total SCF energy

	Value	Units
Total Energy	-1799.99360089	Eh
Nuclear Repulsion	3170.19564602	Eh
Electronic Energy	-4970.18924690	Eh
One Electron Energy	-8769.02881919	Eh
Two Electron Energy	3798.83957229	Eh
Potential Energy	-3593.43725789	Eh
Kinetic Energy	1793.44365700	Eh
Virial Ratio	2.00365216
Dispersion correction	-0.027845248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32383	-1.49939	-1.17556
y	-12.13767	10.72359	-1.41407
z	14.28906	-12.69931	1.58975
μ [Debye]			6.17863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99360089	Eh
Final Single Point Energy	-1800.02144613
Nuclear Repulsion	3170.19564602	Eh
Dispersion correction	-0.027845248	Eh

Report data

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