cyclosulfamuron_CONF17_gas

Title:	cyclosulfamuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428224
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_CONF17_gas
S	-2.372600	1.005793	1.466974
O	-1.237503	-2.232243	0.043119
O	-2.267113	0.462352	2.797529
O	-3.046098	2.234341	1.168942
O	-0.957573	2.451253	-0.901802
O	5.368361	0.141486	-0.162983
O	2.228214	-1.472535	2.853925
N	-3.041587	-0.208997	0.544446
N	-0.780410	1.107496	0.952430
N	1.054465	1.580372	-0.384841
N	3.207954	0.861539	-0.280111
N	1.625232	0.059424	1.275376
C	0.276593	-1.823836	-1.712590
C	0.691612	-3.238612	-2.071317
C	1.407686	-2.508209	-1.001274
C	-1.016889	-1.650125	-1.003437
C	-2.023881	-0.752336	-1.626520
C	-2.984062	-0.070399	-0.860243
C	-2.030462	-0.577932	-3.010536
C	-3.882157	0.789281	-1.476116
C	-2.941007	0.262246	-3.622122
C	-3.858358	0.957306	-2.848213
C	-0.312230	1.766117	-0.157028
C	1.992834	0.797806	0.240394
C	4.132029	0.113620	0.303482
C	2.558128	-0.701010	1.837287
C	3.868923	-0.716878	1.387343
C	5.657702	0.987646	-1.263954
C	0.869170	-1.507765	3.276679
H	0.542356	-1.051355	-2.422359
H	0.018147	-4.034052	-1.780527
H	1.171916	-3.380767	-3.030074
H	2.403206	-2.136130	-1.204005
H	1.235583	-2.814469	0.021227
H	-1.322973	-1.123634	-3.620900
H	-4.601274	1.319306	-0.868854
H	-2.695032	-1.111822	0.859101
H	-2.934302	0.376529	-4.697389
H	-4.566685	1.627450	-3.316211
H	1.403283	2.107282	-1.171092
H	4.630563	-1.327485	1.847054
H	5.453689	2.034018	-1.035635
H	5.087105	0.708736	-2.150451
H	6.718676	0.859450	-1.460979
H	0.522841	-0.534938	3.627151
H	0.839175	-2.213092	4.102267
H	0.209208	-1.857398	2.481498
H	-0.105895	0.519682	1.455867

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	1.676356
S1	N8	1.665628
S1	O3	1.441122
S1	O4	1.432394
O2	C16	1.217707
O5	C23	1.200236
O6	C28	1.418394
O6	C25	1.321697
O7	C29	1.423714
O7	C26	1.318198
N8	C18	1.412682
N8	H37	1.016957
N9	C23	1.372542
N9	H48	1.026618
N10	C23	1.397947
N10	C24	1.372540
N10	H40	1.008711
N11	C25	1.324341
N11	C24	1.323444
N12	C26	1.328269
N12	C24	1.323453
C13	C14	1.517405
C13	C15	1.501236
C13	C16	1.485318
C13	H30	1.082187
C14	C15	1.480285
C14	H31	1.082053
C14	H32	1.081719
C15	H33	1.081944
C15	H34	1.081167
C16	C17	1.486032
C17	C18	1.405050
C17	C19	1.394977
C18	C20	1.387416
C19	C21	1.381676
C19	H35	1.082070
C20	C22	1.382552
C20	H36	1.080196
C21	C22	1.386931
C21	H38	1.081344
C22	H39	1.081592
C25	C27	1.390578
C26	C27	1.385960
C27	H41	1.079014
C28	H43	1.090527
C28	H42	1.090250
C28	H44	1.086701
C29	H47	1.090920
C29	H45	1.090489
C29	H46	1.086269

Total SCF energy

	Value	Units
Total Energy	-1782.70168188	Eh
Nuclear Repulsion	3269.83507447	Eh
Electronic Energy	-5052.53675635	Eh
One Electron Energy	-8943.75493179	Eh
Two Electron Energy	3891.21817544	Eh
Potential Energy	-3558.91308876	Eh
Kinetic Energy	1776.21140688	Eh
Virial Ratio	2.00365400
Dispersion correction	-0.032651561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.33975	-11.29790	2.04185
y	-11.21316	10.12625	-1.08691
z	-11.26495	9.43494	-1.83001
μ [Debye]			7.49700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70168188	Eh
Final Single Point Energy	-1782.73433344
Nuclear Repulsion	3269.83507447	Eh
Dispersion correction	-0.032651561	Eh

Report data

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