cyclosulfamuron_CONF96_gas

Title:	cyclosulfamuron_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428186
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_CONF96_gas
S	-1.825381	1.997596	-0.031417
O	-4.183955	-1.238220	-0.370416
O	-2.647598	2.306662	1.104035
O	-1.277034	3.039600	-0.868023
O	-1.436852	-0.673898	1.349622
O	5.276512	-0.737585	2.320334
O	3.569009	2.876100	-0.043109
N	-2.686961	0.920062	-0.930205
N	-0.448244	1.160179	0.424354
N	0.804597	-0.465434	1.507567
N	3.036428	-0.605033	1.913845
N	2.176522	1.232418	0.709049
C	-3.091779	-3.312124	-0.462758
C	-4.320380	-4.137741	-0.149269
C	-3.456045	-3.674627	0.956890
C	-3.286464	-1.897943	-0.859873
C	-2.359424	-1.303250	-1.860399
C	-2.089987	0.079069	-1.875898
C	-1.771816	-2.109263	-2.834240
C	-1.224168	0.599064	-2.834921
C	-0.921070	-1.588145	-3.790570
C	-0.642439	-0.230331	-3.776611
C	-0.451597	-0.023030	1.107228
C	2.054300	0.089000	1.364826
C	4.251769	-0.092734	1.792611
C	3.401535	1.734981	0.597945
C	4.512071	1.103395	1.132481
C	5.031117	-1.952862	3.009889
C	2.430715	3.533051	-0.583928
H	-2.242656	-3.834542	-0.880504
H	-5.278315	-3.653419	-0.284322
H	-4.293037	-5.180025	-0.438014
H	-2.810736	-4.389135	1.449854
H	-3.808296	-2.868137	1.584914
H	-2.002044	-3.165926	-2.858548
H	-1.029763	1.661108	-2.861329
H	-3.446358	0.483219	-0.407379
H	-0.485306	-2.232612	-4.541335
H	0.018313	0.196185	-4.519729
H	0.786525	-1.341030	2.008221
H	5.507177	1.511199	1.044989
H	4.590888	-2.707149	2.357181
H	4.372063	-1.806293	3.866022
H	6.003164	-2.294739	3.355129
H	1.705032	3.796579	0.186454
H	1.933692	2.928850	-1.344002
H	2.807546	4.442704	-1.042661
H	0.457208	1.610273	0.257906

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	1.674963
S1	N8	1.646578
S1	O4	1.444426
S1	O3	1.435553
O2	C16	1.216673
O5	C23	1.205451
O6	C28	1.418662
O6	C25	1.320766
O7	C29	1.421191
O7	C26	1.319527
N8	C18	1.399279
N8	H37	1.020227
N9	C23	1.366130
N9	H48	1.024760
N10	C23	1.390689
N10	C24	1.374602
N10	H40	1.008786
N11	C25	1.324463
N11	C24	1.321998
N12	C26	1.328748
N12	C24	1.323777
C13	C14	1.513069
C13	C15	1.509801
C13	C16	1.481726
C13	H30	1.080945
C14	C15	1.478221
C14	H32	1.081886
C14	H31	1.081872
C15	H33	1.081646
C15	H34	1.081167
C16	C17	1.487990
C17	C18	1.408418
C17	C19	1.394025
C18	C20	1.392754
C19	C21	1.381991
C19	H35	1.081727
C20	C22	1.383143
C20	H36	1.080013
C21	C22	1.386178
C21	H38	1.081146
C22	H39	1.082004
C25	C27	1.390774
C26	C27	1.384890
C27	H41	1.078979
C28	H43	1.090320
C28	H42	1.090311
C28	H44	1.086713
C29	H46	1.090781
C29	H45	1.090666
C29	H47	1.086235

Total SCF energy

	Value	Units
Total Energy	-1782.70869035	Eh
Nuclear Repulsion	3123.64586159	Eh
Electronic Energy	-4906.35455194	Eh
One Electron Energy	-8651.65826076	Eh
Two Electron Energy	3745.30370882	Eh
Potential Energy	-3558.91074699	Eh
Kinetic Energy	1776.20205664	Eh
Virial Ratio	2.00366323
Dispersion correction	-0.026416442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78650	-2.33039	2.45612
y	-16.15919	14.28508	-1.87411
z	-2.53501	1.98314	-0.55187
μ [Debye]			7.97710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70869035	Eh
Final Single Point Energy	-1782.73510679
Nuclear Repulsion	3123.64586159	Eh
Dispersion correction	-0.026416442	Eh

Report data

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