cyclosulfamuron_CONF156_water

Title:	cyclosulfamuron_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428129
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_CONF156_water
S	-1.896656	0.835380	0.749453
O	-2.826492	-3.052121	-0.673703
O	-2.027583	-0.538123	1.176295
O	-2.567001	1.903401	1.450683
O	-0.264807	3.174450	-0.070092
O	2.551976	-2.046930	1.948289
O	6.030014	0.942087	1.226426
N	-2.370534	0.949918	-0.824226
N	-0.251365	1.067518	0.777084
N	1.725800	2.218186	0.410118
N	2.116847	0.063464	1.186167
N	3.876483	1.588671	0.810414
C	-4.367768	-1.285668	-0.937638
C	-5.098909	-1.459018	0.371201
C	-5.580099	-2.182608	-0.824687
C	-3.048259	-1.930815	-1.089853
C	-1.997146	-1.224488	-1.885859
C	-1.716922	0.140510	-1.790316
C	-1.279712	-1.987409	-2.806859
C	-0.775454	0.725212	-2.628861
C	-0.354268	-1.402191	-3.654070
C	-0.110497	-0.038809	-3.573130
C	0.353686	2.214847	0.346794
C	2.604640	1.237716	0.824466
C	2.992627	-0.856342	1.579352
C	4.738209	0.662074	1.208056
C	4.353223	-0.610311	1.615201
C	1.150707	-2.309236	1.903292
C	6.466289	2.236814	0.815710
H	-4.508380	-0.344325	-1.448501
H	-4.591300	-2.022343	1.142817
H	-5.655563	-0.602113	0.725550
H	-6.476793	-1.832850	-1.318193
H	-5.415483	-3.250582	-0.881304
H	-1.476401	-3.048218	-2.885422
H	-0.564840	1.783657	-2.543611
H	-2.503101	1.917760	-1.105112
H	0.171309	-2.008259	-4.379123
H	0.607848	0.430048	-4.231546
H	2.154307	3.086115	0.116139
H	5.066676	-1.354791	1.936143
H	0.595946	-1.649958	2.570963
H	1.031850	-3.333427	2.244728
H	0.759051	-2.229323	0.888892
H	7.547215	2.227487	0.923056
H	6.050505	3.021191	1.446968
H	6.211297	2.436135	-0.224405
H	0.360173	0.288114	1.064221

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	1.661816
S1	N8	1.647466
S1	O3	1.444246
S1	O4	1.442829
O2	C16	1.216425
O5	C23	1.215387
O6	C28	1.426318
O6	C25	1.322039
O7	C29	1.426654
O7	C26	1.321932
N8	C18	1.419746
N8	H37	1.016459
N9	C23	1.366602
N9	H48	1.031454
N10	C24	1.380350
N10	C23	1.373579
N10	H40	1.011604
N11	C25	1.329522
N11	C24	1.321982
N12	C26	1.326376
N12	C24	1.319451
C13	C15	1.512285
C13	C14	1.509197
C13	C16	1.476648
C13	H30	1.080222
C14	C15	1.478267
C14	H31	1.081847
C14	H32	1.081533
C15	H34	1.082069
C15	H33	1.081637
C16	C17	1.495781
C17	C18	1.396737
C17	C19	1.394633
C18	C20	1.389747
C19	C21	1.384447
C19	H35	1.081746
C20	C22	1.384753
C20	H36	1.082558
C21	C22	1.387367
C21	H38	1.081319
C22	H39	1.081369
C25	C27	1.383126
C26	C27	1.390304
C27	H41	1.079940
C28	H44	1.090315
C28	H42	1.090042
C28	H43	1.086127
C29	H46	1.089316
C29	H47	1.089307
C29	H45	1.086283

Solvation input


CPCM Dielectric	-0.05178595Eh
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	-1782.72903431	Eh
Nuclear Repulsion	3149.51052602	Eh
Electronic Energy	-4932.23956034	Eh
One Electron Energy	-8704.03287925	Eh
Two Electron Energy	3771.79331891	Eh
Potential Energy	-3558.87293393	Eh
Kinetic Energy	1776.14389961	Eh
Virial Ratio	2.00370755
Dispersion correction	-0.027965734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68003	3.38381	2.70378
y	-6.57717	7.31383	0.73666
z	-5.75927	3.75047	-2.00880
μ [Debye]			8.76399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72903431	Eh
Final Single Point Energy	-1782.75700005
CPCM Dielectric	-0.05178595	Eh
Nuclear Repulsion	3149.51052602	Eh
Dispersion correction	-0.027965734	Eh

Report data

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