cyclosulfamuron_CONF37_water

Title:	cyclosulfamuron_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428114
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_CONF37_water
S	-0.582525	-2.056451	1.532728
O	-4.042979	-1.343448	-0.249406
O	0.512787	-3.001398	1.509480
O	-1.369931	-1.904892	2.735098
O	-1.757231	0.600311	0.953515
O	3.811756	4.468084	0.500400
O	4.474469	-0.091953	1.054127
N	-1.662216	-2.382921	0.343168
N	0.148004	-0.628615	1.110431
N	0.224437	1.660465	0.737215
N	2.008149	3.067000	0.612029
N	2.355859	0.749997	0.890043
C	-4.097039	0.354119	-1.870550
C	-4.742401	1.368171	-0.949170
C	-5.597874	0.539356	-1.819526
C	-3.518174	-0.843074	-1.237437
C	-2.276463	-1.424488	-1.809016
C	-1.379174	-2.167789	-1.017077
C	-1.996608	-1.271083	-3.167450
C	-0.226018	-2.693736	-1.587101
C	-0.856540	-1.810360	-3.734995
C	0.034162	-2.508982	-2.934924
C	-0.545594	0.540925	0.940525
C	1.593906	1.821235	0.748598
C	3.321756	3.246876	0.627319
C	3.670404	0.946916	0.907338
C	4.229922	2.205163	0.776475
C	2.913555	5.565905	0.352436
C	3.905309	-1.391508	1.199998
H	-3.587442	0.760775	-2.731084
H	-4.717119	1.153171	0.110519
H	-4.584544	2.405684	-1.209581
H	-6.048729	0.992544	-2.691808
H	-6.176016	-0.256441	-1.368588
H	-2.690252	-0.736057	-3.801086
H	0.462842	-3.276809	-0.993579
H	-2.619330	-2.130741	0.598869
H	-0.667973	-1.688579	-4.792251
H	0.931026	-2.936574	-3.361910
H	-0.307534	2.511586	0.612440
H	5.297558	2.366425	0.792114
H	2.261049	5.672116	1.218162
H	2.307827	5.472220	-0.547869
H	3.542308	6.447795	0.269471
H	4.746645	-2.069889	1.307817
H	3.330993	-1.681147	0.319732
H	3.282831	-1.460367	2.092372
H	1.177760	-0.576170	1.090617

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	1.658530
S1	N8	1.639319
S1	O3	1.446780
S1	O4	1.445224
O2	C16	1.225561
O5	C23	1.213161
O6	C28	1.426138
O6	C25	1.321952
O7	C29	1.426206
O7	C26	1.321861
N8	C18	1.405938
N8	H37	1.022274
N9	C23	1.370317
N9	H48	1.031281
N10	C24	1.378921
N10	C23	1.373919
N10	H40	1.011419
N11	C25	1.325953
N11	C24	1.319916
N12	C26	1.329325
N12	C24	1.322169
C13	C14	1.514508
C13	C15	1.513084
C13	C16	1.472816
C13	H30	1.079619
C14	C15	1.475225
C14	H31	1.081575
C14	H32	1.081280
C15	H34	1.082075
C15	H33	1.081446
C16	C17	1.485460
C17	C18	1.408826
C17	C19	1.395419
C18	C20	1.389718
C19	C21	1.382997
C19	H35	1.081152
C20	C22	1.385083
C20	H36	1.080172
C21	C22	1.386195
C21	H38	1.080823
C22	H39	1.081442
C25	C27	1.390028
C26	C27	1.383247
C27	H41	1.079860
C28	H42	1.089278
C28	H43	1.089143
C28	H44	1.086252
C29	H46	1.090228
C29	H47	1.090207
C29	H45	1.086127

Solvation input


CPCM Dielectric	-0.04986103Eh
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	-1782.73308387	Eh
Nuclear Repulsion	3125.08752628	Eh
Electronic Energy	-4907.82061015	Eh
One Electron Energy	-8655.57690702	Eh
Two Electron Energy	3747.75629687	Eh
Potential Energy	-3558.88693425	Eh
Kinetic Energy	1776.15385039	Eh
Virial Ratio	2.00370420
Dispersion correction	-0.026405917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87760	4.89266	2.01506
y	10.81085	-7.96039	2.85046
z	-12.91284	9.42685	-3.48599
μ [Debye]			12.53952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73308387	Eh
Final Single Point Energy	-1782.75948978
CPCM Dielectric	-0.04986103	Eh
Nuclear Repulsion	3125.08752628	Eh
Dispersion correction	-0.026405917	Eh

Report data

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