orthosulfamuron_CONF438_gas

Title:	orthosulfamuron_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425896
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_CONF438_gas
S	1.551537	0.956904	1.977576
O	1.797624	2.358389	2.166833
O	1.319701	0.071591	3.094557
O	4.196118	1.126470	-1.258896
O	0.793511	1.836922	-0.818573
O	-5.744563	0.061422	-1.092101
O	-3.414786	-1.248744	2.704809
N	2.781589	0.400565	1.044889
N	2.848473	0.568771	-2.981007
N	0.167426	0.710168	1.059405
N	-1.324979	1.072773	-0.680500
N	-3.529985	0.566797	-0.889341
N	-2.352031	-0.101671	1.042949
C	2.726295	-0.827325	0.365258
C	2.982797	-0.874157	-1.012049
C	3.374921	0.368391	-1.749539
C	2.437873	-2.003497	1.051655
C	3.002903	-2.108737	-1.653746
C	2.425856	-3.215661	0.383820
C	2.722323	-3.277775	-0.968891
C	3.308965	1.716352	-3.732570
C	1.577939	0.038050	-3.419378
C	-0.043277	1.253902	-0.172585
C	-2.444525	0.484593	-0.139558
C	-4.624739	0.008916	-0.393973
C	-3.458668	-0.655879	1.527363
C	-4.660069	-0.634641	0.838211
C	-5.732502	0.728051	-2.344345
C	-2.186782	-1.265468	3.420751
H	3.283470	1.139783	0.557662
H	2.255616	-1.972049	2.115639
H	3.250547	-2.150700	-2.707046
H	2.210206	-4.121596	0.934608
H	2.745853	-4.228456	-1.483822
H	-0.613378	0.217811	1.503284
H	4.363070	1.899312	-3.548079
H	2.750634	2.617603	-3.466044
H	3.169155	1.521611	-4.796050
H	1.160724	-0.654002	-2.695352
H	0.862077	0.853341	-3.547558
H	1.678582	-0.481471	-4.374952
H	-5.559680	-1.082389	1.231313
H	-5.461712	1.779213	-2.240752
H	-6.746844	0.651128	-2.726598
H	-5.042700	0.258658	-3.046352
H	-1.402141	-1.789223	2.872955
H	-2.393609	-1.798601	4.344312
H	-1.838723	-0.260000	3.660931
H	-1.470719	1.498075	-1.583398

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	1.679190
S1	N8	1.640867
S1	O3	1.444013
S1	O2	1.435457
O4	C16	1.220565
O5	C23	1.207239
O6	C28	1.418681
O6	C25	1.320661
O7	C29	1.421565
O7	C26	1.319012
N8	C14	1.404518
N8	H30	1.017702
N9	C21	1.447011
N9	C22	1.445023
N9	C16	1.354184
N10	C23	1.363027
N10	H35	1.024255
N11	C23	1.390520
N11	C24	1.375484
N11	H49	1.008636
N12	C25	1.324805
N12	C24	1.321800
N13	C26	1.329078
N13	C24	1.323096
C14	C15	1.401771
C14	C17	1.392016
C15	C16	1.497190
C15	C18	1.391534
C17	C19	1.384012
C17	H31	1.079939
C18	C20	1.383619
C18	H32	1.082834
C19	C20	1.386210
C19	H33	1.081938
C20	H34	1.081435
C21	H37	1.093171
C21	H38	1.090165
C21	H36	1.085656
C22	H40	1.092514
C22	H41	1.092315
C22	H39	1.084997
C25	C27	1.390572
C26	C27	1.385188
C27	H42	1.079031
C28	H43	1.090413
C28	H45	1.090399
C28	H44	1.086703
C29	H46	1.090899
C29	H48	1.090778
C29	H47	1.086266

Total SCF energy

	Value	Units
Total Energy	-1799.99586304	Eh
Nuclear Repulsion	3202.08807085	Eh
Electronic Energy	-5002.08393389	Eh
One Electron Energy	-8832.15793427	Eh
Two Electron Energy	3830.07400038	Eh
Potential Energy	-3593.43310863	Eh
Kinetic Energy	1793.43724559	Eh
Virial Ratio	2.00365701
Dispersion correction	-0.028713259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90615	1.55955	-2.34660
y	-6.27647	4.69002	-1.58644
z	-18.04831	16.10569	-1.94262
μ [Debye]			8.73029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99586304	Eh
Final Single Point Energy	-1800.0245763
Nuclear Repulsion	3202.08807085	Eh
Dispersion correction	-0.028713259	Eh

Report data

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