orthosulfamuron_CONF442_gas

Title:	orthosulfamuron_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425892
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_CONF442_gas
S	1.545521	1.631795	1.449322
O	1.312300	2.951379	0.910891
O	1.782897	1.421731	2.849527
O	4.184851	-1.521864	0.717220
O	0.801470	-1.303190	1.495982
O	-5.761724	-1.078598	-0.190304
O	-3.445952	2.940649	-0.398565
N	2.784498	0.899016	0.663465
N	2.857001	-3.005121	-0.344961
N	0.167418	0.814628	0.947863
N	-1.327996	-0.958221	0.836524
N	-3.540325	-1.021538	0.322734
N	-2.369519	1.024496	0.215049
C	2.751416	0.604980	-0.709610
C	3.011350	-0.700642	-1.149139
C	3.380869	-1.768650	-0.167068
C	2.486193	1.604378	-1.641296
C	3.058824	-0.956096	-2.516096
C	2.500494	1.317327	-2.995214
C	2.801172	0.039914	-3.441349
C	3.297851	-4.056424	0.546233
C	1.594341	-3.266217	-0.996933
C	-0.042054	-0.520464	1.130857
C	-2.455381	-0.275999	0.441833
C	-4.642067	-0.391161	-0.056761
C	-3.483027	1.643168	-0.164373
C	-4.684622	0.972900	-0.323849
C	-5.742959	-2.468114	0.095586
C	-2.217148	3.635087	-0.229841
H	3.280412	0.219482	1.236272
H	2.301295	2.614211	-1.306308
H	3.309898	-1.952653	-2.857229
H	2.303436	2.108857	-3.705993
H	2.845890	-0.176944	-4.499841
H	-0.620815	1.379833	0.619403
H	2.728186	-4.053850	1.479189
H	4.350140	-3.940729	0.787007
H	3.156163	-5.018705	0.054010
H	0.857011	-3.593687	-0.260173
H	1.202315	-2.378660	-1.482217
H	1.697936	-4.052085	-1.748314
H	-5.589725	1.474050	-0.630241
H	-6.759258	-2.814874	-0.070866
H	-5.456220	-2.664519	1.128977
H	-5.062106	-3.007791	-0.563141
H	-1.853611	3.581626	0.797164
H	-2.430226	4.671222	-0.476857
H	-1.441264	3.260400	-0.898729
H	-1.467875	-1.945066	0.991204

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	1.678806
S1	N8	1.640000
S1	O2	1.444161
S1	O3	1.435635
O4	C16	1.220351
O5	C23	1.207273
O6	C28	1.418746
O6	C25	1.320619
O7	C29	1.421503
O7	C26	1.318968
N8	C14	1.404595
N8	H30	1.017745
N9	C21	1.447002
N9	C22	1.444835
N9	C16	1.354601
N10	C23	1.363758
N10	H35	1.024038
N11	C23	1.389932
N11	C24	1.375574
N11	H49	1.008640
N12	C25	1.324850
N12	C24	1.321785
N13	C26	1.329141
N13	C24	1.322910
C14	C15	1.401927
C14	C17	1.391826
C15	C16	1.497214
C15	C18	1.391432
C17	C19	1.384087
C17	H31	1.079892
C18	C20	1.383659
C18	H32	1.082837
C19	C20	1.386084
C19	H33	1.081923
C20	H34	1.081403
C21	H36	1.093129
C21	H38	1.090112
C21	H37	1.085666
C22	H39	1.092569
C22	H41	1.092197
C22	H40	1.084870
C25	C27	1.390615
C26	C27	1.385107
C27	H42	1.078999
C28	H45	1.090290
C28	H44	1.090271
C28	H43	1.086652
C29	H48	1.090778
C29	H46	1.090760
C29	H47	1.086276

Total SCF energy

	Value	Units
Total Energy	-1799.99583493	Eh
Nuclear Repulsion	3198.56680618	Eh
Electronic Energy	-4998.56264110	Eh
One Electron Energy	-8825.14328001	Eh
Two Electron Energy	3826.58063891	Eh
Potential Energy	-3593.43566495	Eh
Kinetic Energy	1793.43983002	Eh
Virial Ratio	2.00365555
Dispersion correction	-0.028594722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80894	1.47863	-2.33031
y	-15.46526	14.06048	-1.40479
z	-11.17562	9.10810	-2.06752
μ [Debye]			8.68626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99583493	Eh
Final Single Point Energy	-1800.02442965
Nuclear Repulsion	3198.56680618	Eh
Dispersion correction	-0.028594722	Eh

Report data

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