cyclosulfamuron_CONF57_water

Title:	cyclosulfamuron_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428100
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_CONF57_water
S	-1.569953	1.645223	0.756004
O	-2.280668	-2.064192	0.183486
O	-1.592238	1.940065	2.171659
O	-1.626879	2.703795	-0.224750
O	-0.358491	0.321695	-1.615629
O	6.053531	-0.429636	0.455932
O	2.977368	0.869107	3.678519
N	-2.797092	0.602004	0.454704
N	-0.140781	0.796268	0.592422
N	1.643283	-0.040404	-0.639732
N	3.842105	-0.247228	-0.097351
N	2.284028	0.417312	1.546555
C	-1.682512	-2.747052	-1.985920
C	-1.614032	-4.229574	-1.677645
C	-0.399140	-3.402187	-1.533910
C	-2.377067	-1.875551	-1.020854
C	-3.203506	-0.759241	-1.549948
C	-3.366344	0.434671	-0.831023
C	-3.841618	-0.890246	-2.781694
C	-4.131569	1.464263	-1.358488
C	-4.609604	0.136916	-3.304459
C	-4.741921	1.320169	-2.595055
C	0.330141	0.363256	-0.616936
C	2.627381	0.052819	0.323327
C	4.807989	-0.158360	0.806737
C	3.264006	0.501074	2.441421
C	4.580914	0.217733	2.125335
C	6.334904	-0.775609	-0.899062
C	1.626410	1.182331	4.011407
H	-1.735365	-2.470757	-3.028945
H	-2.118124	-4.567960	-0.781758
H	-1.694953	-4.895876	-2.525616
H	0.376460	-3.485427	-2.282832
H	-0.047918	-3.162805	-0.538348
H	-3.751289	-1.812541	-3.339449
H	-4.272186	2.375119	-0.794183
H	-2.707425	-0.263679	0.983376
H	-5.101130	0.011384	-4.259156
H	-5.337052	2.131284	-2.992005
H	1.963737	-0.344390	-1.549622
H	5.377147	0.290997	2.851330
H	6.055015	0.023396	-1.584601
H	5.833441	-1.696828	-1.193051
H	7.410116	-0.923901	-0.944774
H	1.637229	1.443456	5.065743
H	0.966431	0.327145	3.866181
H	1.260421	2.036969	3.442023
H	0.520296	0.810028	1.381504

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	1.670334
S1	N8	1.638584
S1	O3	1.446205
S1	O4	1.444193
O2	C16	1.222830
O5	C23	1.213808
O6	C28	1.426491
O6	C25	1.322131
O7	C29	1.426188
O7	C26	1.322127
N8	C18	1.416030
N8	H37	1.018303
N9	C23	1.368142
N9	H48	1.029496
N10	C24	1.380080
N10	C23	1.373973
N10	H40	1.011434
N11	C25	1.325973
N11	C24	1.320058
N12	C26	1.329721
N12	C24	1.321754
C13	C14	1.515782
C13	C15	1.510152
C13	C16	1.474203
C13	H30	1.080293
C14	C15	1.476886
C14	H31	1.082233
C14	H32	1.081463
C15	H34	1.082499
C15	H33	1.081373
C16	C17	1.486301
C17	C18	1.403138
C17	C19	1.393394
C18	C20	1.387029
C19	C21	1.384972
C19	H35	1.081609
C20	C22	1.386503
C20	H36	1.080681
C21	C22	1.385947
C21	H38	1.081112
C22	H39	1.081507
C25	C27	1.389860
C26	C27	1.383633
C27	H41	1.080011
C28	H42	1.089362
C28	H43	1.089284
C28	H44	1.086352
C29	H47	1.090207
C29	H46	1.089957
C29	H45	1.086245

Solvation input


CPCM Dielectric	-0.04819351Eh
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	-1782.72978718	Eh
Nuclear Repulsion	3122.62535328	Eh
Electronic Energy	-4905.35514046	Eh
One Electron Energy	-8651.37421368	Eh
Two Electron Energy	3746.01907321	Eh
Potential Energy	-3558.86707904	Eh
Kinetic Energy	1776.13729185	Eh
Virial Ratio	2.00371170
Dispersion correction	-0.026905196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63916	-2.94760	1.69156
y	-13.42535	11.28028	-2.14507
z	-7.27013	5.86638	-1.40375
μ [Debye]			7.80677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72978718	Eh
Final Single Point Energy	-1782.75669238
CPCM Dielectric	-0.04819351	Eh
Nuclear Repulsion	3122.62535328	Eh
Dispersion correction	-0.026905196	Eh

Report data

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