cyclosulfamuron_CONF18_water

Title:	cyclosulfamuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428121
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_CONF18_water
S	-1.481579	2.596214	-0.276912
O	-2.113548	-0.852531	0.911892
O	-1.715337	3.128650	1.044863
O	-1.453152	3.448562	-1.436666
O	0.516471	1.576536	-2.372500
O	1.089760	0.085250	3.701676
O	4.388897	-2.374033	1.555567
N	-2.629025	1.425537	-0.500971
N	-0.017229	1.806726	-0.155005
N	1.716411	0.432285	-0.850247
N	1.396441	0.293473	1.446121
N	3.053850	-0.970795	0.341168
C	-0.654119	-2.437230	-0.037393
C	-1.163000	-3.704447	0.630211
C	-0.136250	-2.879265	1.302549
C	-1.598001	-1.302536	-0.101649
C	-1.942240	-0.749521	-1.439494
C	-2.465142	0.546560	-1.602438
C	-1.802273	-1.551520	-2.572860
C	-2.819271	1.005773	-2.861221
C	-2.159575	-1.090769	-3.827925
C	-2.665746	0.191888	-3.971027
C	0.705235	1.298548	-1.210168
C	2.060818	-0.101402	0.373335
C	1.745550	-0.255586	2.605517
C	3.402620	-1.495218	1.507920
C	2.775058	-1.173582	2.706210
C	-0.005088	0.993898	3.595987
C	5.057889	-2.734715	0.349369
H	0.000374	-2.580114	-0.886206
H	-2.174072	-3.683264	1.015722
H	-0.870936	-4.638131	0.169434
H	0.880585	-3.247124	1.321979
H	-0.431590	-2.302855	2.169110
H	-1.430626	-2.562361	-2.476572
H	-3.234855	1.997657	-2.967879
H	-2.795263	0.924982	0.371558
H	-2.052073	-1.735670	-4.688919
H	-2.957566	0.556941	-4.946194
H	2.264022	0.096748	-1.631618
H	3.063925	-1.617361	3.647402
H	-0.394266	1.103863	4.604061
H	-0.794103	0.596119	2.957029
H	0.315044	1.971026	3.234044
H	4.380359	-3.204469	-0.362885
H	5.820537	-3.450980	0.641669
H	5.535472	-1.875163	-0.119341
H	0.229072	1.427225	0.775191

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	1.668075
S1	N8	1.654485
S1	O3	1.444029
S1	O4	1.439561
O2	C16	1.222930
O5	C23	1.209928
O6	C28	1.426711
O6	C25	1.322042
O7	C29	1.425677
O7	C26	1.321865
N8	C18	1.418692
N8	H37	1.019557
N9	C23	1.376070
N9	H48	1.034384
N10	C23	1.379287
N10	C24	1.378619
N10	H40	1.011436
N11	C25	1.329489
N11	C24	1.322192
N12	C26	1.325885
N12	C24	1.320224
C13	C14	1.520031
C13	C15	1.503006
C13	C16	1.477353
C13	H30	1.081323
C14	C15	1.478912
C14	H31	1.082282
C14	H32	1.081380
C15	H34	1.081851
C15	H33	1.081504
C16	C17	1.488004
C17	C18	1.407055
C17	C19	1.395461
C18	C20	1.385936
C19	C21	1.383887
C19	H35	1.081292
C20	C22	1.384792
C20	H36	1.080703
C21	C22	1.386325
C21	H38	1.081094
C22	H39	1.081376
C25	C27	1.383019
C26	C27	1.390389
C27	H41	1.079920
C28	H43	1.090431
C28	H44	1.090076
C28	H42	1.086170
C29	H45	1.089505
C29	H47	1.089314
C29	H46	1.086327

Solvation input


CPCM Dielectric	-0.05020538Eh
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	-1782.72854814	Eh
Nuclear Repulsion	3285.17402854	Eh
Electronic Energy	-5067.90257668	Eh
One Electron Energy	-8975.19631417	Eh
Two Electron Energy	3907.29373749	Eh
Potential Energy	-3558.87747808	Eh
Kinetic Energy	1776.14892993	Eh
Virial Ratio	2.00370443
Dispersion correction	-0.033063460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15381	-3.39709	1.75672
y	-20.72440	16.27176	-4.45264
z	2.81061	-2.83371	-0.02310
μ [Debye]			12.16685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72854814	Eh
Final Single Point Energy	-1782.7616116
CPCM Dielectric	-0.05020538	Eh
Nuclear Repulsion	3285.17402854	Eh
Dispersion correction	-0.033063460	Eh

Report data

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