orthosulfamuron_CONF385_water

Title:	orthosulfamuron_CONF385_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425847
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_CONF385_water
S	1.794146	0.793062	2.319716
O	2.746522	1.859467	2.509168
O	1.357942	0.010876	3.454774
O	3.771023	0.075611	-1.222983
O	1.296308	2.476209	-0.073283
O	-4.085766	-0.835618	-2.137725
O	-3.116306	-1.242828	2.381211
N	2.420556	-0.187369	1.152633
N	2.316680	0.705490	-2.817621
N	0.363041	1.364800	1.678498
N	-0.845962	1.778405	-0.265239
N	-2.489168	0.503350	-1.196628
N	-2.001243	0.295442	1.103510
C	1.571032	-0.971166	0.341348
C	1.614000	-0.851692	-1.058281
C	2.634273	0.029493	-1.704936
C	0.675352	-1.855150	0.932713
C	0.779496	-1.664006	-1.822754
C	-0.182572	-2.612517	0.151733
C	-0.127755	-2.525994	-1.229880
C	3.362935	1.473089	-3.470090
C	0.972279	1.059891	-3.231378
C	0.341370	1.910616	0.413912
C	-1.822699	0.807437	-0.101133
C	-3.396336	-0.457024	-1.075531
C	-2.909682	-0.671088	1.207683
C	-3.657813	-1.102747	0.126421
C	-3.804804	-0.230066	-3.398130
C	-2.358194	-0.812684	3.509389
H	3.215510	0.219117	0.662538
H	0.662107	-1.977375	2.006463
H	0.840392	-1.630158	-2.902323
H	-0.877589	-3.289673	0.629392
H	-0.774755	-3.134765	-1.845768
H	-0.495089	0.875241	1.971548
H	3.543693	2.423018	-2.962991
H	3.052153	1.685876	-4.490538
H	4.294754	0.916059	-3.510988
H	0.847464	2.143046	-3.183130
H	0.787322	0.744248	-4.258002
H	0.217237	0.604334	-2.602077
H	-4.394447	-1.887923	0.212412
H	-2.768958	-0.387843	-3.697711
H	-4.019775	0.837866	-3.390023
H	-4.460828	-0.721054	-4.111184
H	-2.729132	-1.391196	4.350518
H	-2.500637	0.247855	3.714624
H	-1.295808	-1.023639	3.384585
H	-0.831575	2.199564	-1.185353

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	1.669163
S1	N8	1.647943
S1	O3	1.445837
S1	O2	1.442266
O4	C16	1.235559
O5	C23	1.212090
O6	C28	1.426273
O6	C25	1.321705
O7	C29	1.425673
O7	C26	1.321646
N8	C14	1.412166
N8	H30	1.018516
N9	C21	1.452437
N9	C22	1.450589
N9	C16	1.340114
N10	C23	1.377520
N10	H35	1.030502
N11	C24	1.386984
N11	C23	1.374221
N11	H49	1.012024
N12	C25	1.326626
N12	C24	1.317862
N13	C26	1.330524
N13	C24	1.321053
C14	C15	1.405376
C14	C17	1.390461
C15	C16	1.495195
C15	C18	1.393079
C17	C19	1.385485
C17	H31	1.080765
C18	C20	1.384784
C18	H32	1.081815
C19	C20	1.385404
C19	H33	1.081548
C20	H34	1.080985
C21	H36	1.091874
C21	H37	1.087740
C21	H38	1.086389
C22	H39	1.091390
C22	H40	1.089861
C22	H41	1.083347
C25	C27	1.389251
C26	C27	1.383892
C27	H42	1.080058
C28	H43	1.089779
C28	H44	1.089384
C28	H45	1.086224
C29	H48	1.090294
C29	H47	1.089566
C29	H46	1.086172

Solvation input


CPCM Dielectric	-0.05645013Eh
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	-1800.01677856	Eh
Nuclear Repulsion	3389.03271772	Eh
Electronic Energy	-5189.04949629	Eh
One Electron Energy	-9206.08771323	Eh
Two Electron Energy	4017.03821694	Eh
Potential Energy	-3593.39335156	Eh
Kinetic Energy	1793.37657299	Eh
Virial Ratio	2.00370263
Dispersion correction	-0.036283361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33445	2.80860	-4.52585
y	-3.28890	1.92384	-1.36506
z	-19.96944	16.25108	-3.71836
μ [Debye]			15.28737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01677856	Eh
Final Single Point Energy	-1800.05306192
CPCM Dielectric	-0.05645013	Eh
Nuclear Repulsion	3389.03271772	Eh
Dispersion correction	-0.036283361	Eh

Report data

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