cyclosulfamuron_CONF96_water

Title:	cyclosulfamuron_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428094
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF96_water
S	-1.640792	1.758163	0.096462
O	-3.977589	-1.372882	0.040753
O	-2.435290	2.071938	1.262004
O	-1.275739	2.814089	-0.823523
O	-1.012529	-0.676193	1.654585
O	5.727841	-0.165242	2.354713
O	3.620930	3.187711	-0.065261
N	-2.450099	0.559820	-0.661922
N	-0.175160	1.111805	0.529559
N	1.219419	-0.334546	1.689061
N	3.468068	-0.260064	2.019172
N	2.406506	1.444136	0.779360
C	-4.151676	-3.409143	-1.086975
C	-5.532383	-3.671763	-0.538042
C	-4.366515	-4.262905	0.148990
C	-3.562581	-2.071181	-0.882207
C	-2.474666	-1.590865	-1.769642
C	-1.923552	-0.293425	-1.633315
C	-1.945648	-2.427002	-2.758106
C	-0.899187	0.115238	-2.483281
C	-0.915445	-2.024868	-3.584212
C	-0.396945	-0.747204	-3.441217
C	-0.060483	-0.004055	1.316398
C	2.414121	0.322070	1.478851
C	4.627417	0.358726	1.842594
C	3.575793	2.055866	0.616248
C	4.752996	1.550377	1.138198
C	5.643787	-1.394205	3.073561
C	2.413222	3.720008	-0.605044
H	-3.899371	-3.950678	-1.984380
H	-6.046395	-2.846357	-0.064236
H	-6.160312	-4.316604	-1.137636
H	-4.170025	-5.320048	0.033793
H	-4.057760	-3.842100	1.096896
H	-2.334451	-3.425129	-2.887970
H	-0.493212	1.113973	-2.425865
H	-3.149522	0.089880	-0.068466
H	-0.527085	-2.698754	-4.334428
H	0.401118	-0.406515	-4.086733
H	1.284794	-1.177808	2.243719
H	5.702958	2.046740	1.005876
H	5.279397	-2.204921	2.443734
H	5.006758	-1.304986	3.952677
H	6.658905	-1.616679	3.390051
H	1.681856	3.934004	0.174557
H	1.979932	3.054903	-1.352448
H	2.692909	4.652487	-1.086583
H	0.686782	1.640749	0.327830

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	N9	1.659346
S1	N8	1.632835
S1	O4	1.447279
S1	O3	1.445050
O2	C16	1.229515
O5	C23	1.213479
O6	C28	1.426239
O6	C25	1.322022
O7	C29	1.425926
O7	C26	1.321955
N8	C18	1.396024
N8	H37	1.030644
N9	C23	1.370186
N9	H48	1.031223
N10	C24	1.379364
N10	C23	1.373409
N10	H40	1.011440
N11	C25	1.325960
N11	C24	1.319709
N12	C26	1.329681
N12	C24	1.322262
C13	C15	1.517457
C13	C14	1.508857
C13	C16	1.476179
C13	H30	1.078079
C14	C15	1.476723
C14	H31	1.081663
C14	H32	1.081493
C15	H34	1.082096
C15	H33	1.081402
C16	C17	1.483847
C17	C18	1.416214
C17	C19	1.398587
C18	C20	1.392398
C19	C21	1.380392
C19	H35	1.079023
C20	C22	1.383364
C20	H36	1.079622
C21	C22	1.386259
C21	H38	1.080634
C22	H39	1.081510
C25	C27	1.389955
C26	C27	1.383386
C27	H41	1.079960
C28	H42	1.089368
C28	H43	1.089317
C28	H44	1.086336
C29	H46	1.090283
C29	H45	1.090169
C29	H47	1.086104

Solvation input


CPCM Dielectric	-0.05140126Eh
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	-1782.73302511	Eh
Nuclear Repulsion	3074.19693339	Eh
Electronic Energy	-4856.92995851	Eh
One Electron Energy	-8553.96788554	Eh
Two Electron Energy	3697.03792703	Eh
Potential Energy	-3558.87578684	Eh
Kinetic Energy	1776.14276173	Eh
Virial Ratio	2.00371044
Dispersion correction	-0.025017923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12807	1.98075	3.10882
y	-15.64235	12.87677	-2.76558
z	-5.22711	3.46929	-1.75782
μ [Debye]			11.48126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73302511	Eh
Final Single Point Energy	-1782.75804304
CPCM Dielectric	-0.05140126	Eh
Nuclear Repulsion	3074.19693339	Eh
Dispersion correction	-0.025017923	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License