cyclosulfamuron_CONF60_water

Title:	cyclosulfamuron_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428098
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_CONF60_water
S	-1.150141	2.142103	-0.241272
O	-1.568031	-1.016618	-2.341783
O	-1.848397	2.471502	0.977891
O	-0.466941	3.164858	-0.999862
O	-1.199575	-0.487454	1.152819
O	4.294835	2.038101	-0.525809
O	5.424554	-1.574008	2.161248
N	-2.208632	1.400118	-1.254238
N	0.074601	1.052613	0.076977
N	1.043474	-0.719478	1.223280
N	2.661663	0.683140	0.323882
N	3.226280	-1.157540	1.688598
C	-2.114897	-2.889392	-1.029677
C	-0.722362	-3.468251	-1.111373
C	-1.750112	-3.938284	-2.061740
C	-2.305773	-1.504076	-1.496915
C	-3.421077	-0.710941	-0.916452
C	-3.337105	0.684084	-0.788001
C	-4.585100	-1.351336	-0.496631
C	-4.391332	1.395848	-0.234467
C	-5.638176	-0.638197	0.052028
C	-5.533188	0.736729	0.193483
C	-0.104581	-0.069938	0.836943
C	2.368790	-0.371212	1.065084
C	3.949444	0.990061	0.201717
C	4.506472	-0.838068	1.557380
C	4.946314	0.248860	0.811324
C	3.272044	2.810458	-1.152986
C	5.013320	-2.688011	2.950319
H	-2.721516	-3.218309	-0.198320
H	0.061248	-2.820505	-1.482047
H	-0.432482	-4.116890	-0.296043
H	-2.184686	-4.918595	-1.921853
H	-1.686300	-3.609970	-3.091116
H	-4.681186	-2.422878	-0.609384
H	-4.330268	2.472189	-0.158334
H	-1.741432	0.961414	-2.045823
H	-6.534753	-1.154570	0.365694
H	-6.348188	1.305024	0.620791
H	0.882626	-1.544277	1.786181
H	5.992697	0.498231	0.715421
H	2.606891	3.267308	-0.419954
H	2.695553	2.215626	-1.861625
H	3.789196	3.597831	-1.693696
H	4.504622	-3.441379	2.349755
H	4.366081	-2.384041	3.772201
H	5.927793	-3.112700	3.354839
H	1.043530	1.334351	-0.131304

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	1.669810
S1	N8	1.642268
S1	O4	1.445077
S1	O3	1.443060
O2	C16	1.222980
O5	C23	1.213717
O6	C28	1.426880
O6	C25	1.321733
O7	C29	1.425745
O7	C26	1.322550
N8	C18	1.415462
N8	H37	1.018501
N9	C23	1.367397
N9	H48	1.030330
N10	C24	1.379412
N10	C23	1.374478
N10	H40	1.011446
N11	C25	1.329475
N11	C24	1.321671
N12	C26	1.325961
N12	C24	1.319989
C13	C15	1.516046
C13	C14	1.510267
C13	C16	1.474397
C13	H30	1.080429
C14	C15	1.476617
C14	H31	1.082136
C14	H32	1.081446
C15	H34	1.082348
C15	H33	1.081403
C16	C17	1.486574
C17	C18	1.403441
C17	C19	1.393307
C18	C20	1.387228
C19	C21	1.385122
C19	H35	1.081734
C20	C22	1.386151
C20	H36	1.080757
C21	C22	1.386165
C21	H38	1.081146
C22	H39	1.081562
C25	C27	1.383745
C26	C27	1.389774
C27	H41	1.079954
C28	H42	1.090173
C28	H43	1.090108
C28	H44	1.086172
C29	H45	1.089502
C29	H46	1.089406
C29	H47	1.086397

Solvation input


CPCM Dielectric	-0.04814489Eh
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	-1782.72977711	Eh
Nuclear Repulsion	3126.51829353	Eh
Electronic Energy	-4909.24807063	Eh
One Electron Energy	-8659.13802471	Eh
Two Electron Energy	3749.88995407	Eh
Potential Energy	-3558.87154543	Eh
Kinetic Energy	1776.14176833	Eh
Virial Ratio	2.00370917
Dispersion correction	-0.026994039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79659	-0.80847	0.98812
y	-16.16152	13.21651	-2.94501
z	-1.17957	1.56483	0.38526
μ [Debye]			7.95623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72977711	Eh
Final Single Point Energy	-1782.75677115
CPCM Dielectric	-0.04814489	Eh
Nuclear Repulsion	3126.51829353	Eh
Dispersion correction	-0.026994039	Eh

Report data

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