cyclosulfamuron_CONF13_water

Title:	cyclosulfamuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428130
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_CONF13_water
S	-2.063110	2.211897	0.488089
O	-3.505789	-1.237540	-0.816935
O	-3.269325	2.241572	1.277696
O	-1.466529	3.448976	0.038107
O	-1.985964	-0.386228	1.947471
O	3.204642	2.462864	-0.097118
O	4.356816	-2.002415	0.402090
N	-2.376805	1.229062	-0.808959
N	-0.819571	1.463368	1.310830
N	0.260663	-0.542913	1.790820
N	1.736965	1.000064	0.874667
N	2.309743	-1.276180	1.118046
C	-2.076815	-3.031307	-0.299027
C	-3.100759	-4.124124	-0.536146
C	-2.958378	-3.547079	0.814358
C	-2.367604	-1.686809	-0.826290
C	-1.247132	-0.876197	-1.375773
C	-1.302203	0.531340	-1.404698
C	-0.124229	-1.506599	-1.911898
C	-0.259587	1.253796	-1.970058
C	0.924119	-0.781067	-2.451917
C	0.852203	0.602203	-2.480529
C	-0.925283	0.143969	1.697272
C	1.489824	-0.249281	1.227359
C	2.911496	1.235759	0.297454
C	3.483136	-1.022282	0.554625
C	3.850521	0.239118	0.101787
C	2.256511	3.506406	0.112862
C	4.010635	-3.315827	0.836075
H	-1.042237	-3.339567	-0.263260
H	-3.971916	-3.859037	-1.121059
H	-2.705316	-5.111981	-0.729181
H	-2.458291	-4.127556	1.577459
H	-3.730601	-2.882772	1.178106
H	-0.068220	-2.586274	-1.925327
H	-0.319777	2.331583	-2.025651
H	-3.208379	0.656316	-0.670262
H	1.783791	-1.295411	-2.857634
H	1.656608	1.181695	-2.912951
H	0.152530	-1.503889	2.087709
H	4.807110	0.431029	-0.361291
H	1.349068	3.347431	-0.469692
H	2.737399	4.415805	-0.235713
H	2.003929	3.620449	1.166794
H	3.837096	-3.352535	1.910922
H	4.866553	-3.938408	0.591560
H	3.132018	-3.693911	0.314692
H	0.135773	1.777833	1.075188

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	1.668409
S1	N8	1.657318
S1	O4	1.445253
S1	O3	1.441983
O2	C16	1.223681
O5	C23	1.211921
O6	C28	1.425491
O6	C25	1.321896
O7	C29	1.425916
O7	C26	1.321834
N8	C18	1.412972
N8	H37	1.019211
N9	C23	1.378886
N9	H48	1.033004
N10	C24	1.383671
N10	C23	1.373691
N10	H40	1.011588
N11	C25	1.329756
N11	C24	1.321489
N12	C26	1.326182
N12	C24	1.318612
C13	C14	1.516224
C13	C15	1.510894
C13	C16	1.473173
C13	H30	1.080118
C14	C15	1.475505
C14	H31	1.082270
C14	H32	1.081434
C15	H34	1.081640
C15	H33	1.081371
C16	C17	1.488113
C17	C18	1.408911
C17	C19	1.394901
C18	C20	1.388749
C19	C21	1.384576
C19	H35	1.081210
C20	C22	1.386085
C20	H36	1.080897
C21	C22	1.385434
C21	H38	1.080829
C22	H39	1.081604
C25	C27	1.383238
C26	C27	1.389663
C27	H41	1.079969
C28	H42	1.089998
C28	H44	1.089760
C28	H43	1.086170
C29	H45	1.089385
C29	H47	1.089383
C29	H46	1.086274

Solvation input


CPCM Dielectric	-0.05277988Eh
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	-1782.72798067	Eh
Nuclear Repulsion	3314.64884922	Eh
Electronic Energy	-5097.37682990	Eh
One Electron Energy	-9033.56696880	Eh
Two Electron Energy	3936.19013890	Eh
Potential Energy	-3558.88113641	Eh
Kinetic Energy	1776.15315574	Eh
Virial Ratio	2.00370172
Dispersion correction	-0.034212864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24382	-4.48001	4.76380
y	-16.80063	13.76284	-3.03779
z	-4.43541	3.24248	-1.19293
μ [Debye]			14.67766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72798067	Eh
Final Single Point Energy	-1782.76219354
CPCM Dielectric	-0.05277988	Eh
Nuclear Repulsion	3314.64884922	Eh
Dispersion correction	-0.034212864	Eh

Report data

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