cinosulfuron_CONF487_gas

Title:	cinosulfuron_CONF487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426840
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF487_gas
S	-2.276829	-1.565070	-0.038674
O	-1.784979	1.066521	1.159880
O	-2.018228	-1.816246	1.361671
O	-2.847498	-2.588666	-0.878211
O	0.345245	2.893172	3.420769
O	-1.378053	-0.592102	-2.756147
O	2.994782	-1.416721	1.721371
O	5.265948	-0.044485	-1.904269
N	-0.770262	-1.125630	-0.626675
N	0.805920	-0.455763	-2.202420
N	3.061769	-0.240965	-2.062565
N	1.837468	-0.936522	-0.174045
N	4.174399	-0.736309	-0.037365
C	-3.242925	-0.098127	-0.243465
C	-2.907987	1.080300	0.434722
C	-4.361583	-0.158216	-1.057006
C	-3.736968	2.188387	0.294040
C	-1.410728	2.210206	1.896677
C	-5.181881	0.949619	-1.190496
C	-4.864546	2.112502	-0.510428
C	-0.130224	1.840726	2.635347
C	-0.535361	-0.729771	-1.910593
C	1.936668	-0.550499	-1.446718
C	1.067394	3.867960	2.718617
C	2.989151	-1.021479	0.472261
C	4.142888	-0.351880	-1.302032
C	1.762872	-1.792830	2.327123
C	6.477851	-0.146990	-1.168789
H	-4.584213	-1.073755	-1.585704
H	-3.515406	3.115336	0.804068
H	0.016129	-1.173658	0.023951
H	-2.188618	2.487890	2.616560
H	-1.249690	3.063395	1.226641
H	-6.055837	0.902966	-1.824238
H	-5.498135	2.984416	-0.605627
H	-0.340410	1.004487	3.306071
H	0.622693	1.500925	1.908143
H	0.962145	-0.161762	-3.155950
H	1.468686	4.568223	3.449574
H	1.907556	3.434664	2.161709
H	0.454125	4.437644	2.010182
H	2.015699	-2.094664	3.339152
H	1.293784	-2.628638	1.807245
H	1.057133	-0.962885	2.365393
H	6.652679	-1.165049	-0.821617
H	6.482930	0.519191	-0.306349
H	7.262870	0.143852	-1.861151

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	C14	1.768390
S1	N9	1.675887
S1	O3	1.446005
S1	O4	1.441608
O2	C18	1.411010
O2	C15	1.336859
O5	C24	1.401688
O5	C21	1.396639
O6	C22	1.201684
O7	C27	1.423375
O7	C25	1.310162
O8	C28	1.421319
O8	C26	1.310895
N9	C22	1.363939
N9	H31	1.021779
N10	C22	1.399742
N10	C23	1.363324
N10	H38	1.009981
N11	C26	1.326473
N11	C23	1.319443
N12	C23	1.333623
N12	C25	1.323368
N13	C26	1.322180
N13	C25	1.321307
C14	C15	1.400290
C14	C16	1.384505
C15	C17	1.390992
C16	C19	1.384921
C16	H29	1.080415
C17	C20	1.387213
C17	H30	1.080950
C18	C21	1.523758
C18	H33	1.096728
C18	H32	1.095652
C19	C20	1.384013
C19	H34	1.080558
C20	H35	1.082004
C21	H37	1.100534
C21	H36	1.092403
C24	H40	1.097162
C24	H41	1.096594
C24	H39	1.088899
C27	H43	1.090363
C27	H44	1.090110
C27	H42	1.085923
C28	H46	1.089782
C28	H45	1.089742
C28	H47	1.086374

Total SCF energy

	Value	Units
Total Energy	-1781.71826126	Eh
Nuclear Repulsion	3034.51138135	Eh
Electronic Energy	-4816.22964261	Eh
One Electron Energy	-8474.66941978	Eh
Two Electron Energy	3658.43977717	Eh
Potential Energy	-3557.07064268	Eh
Kinetic Energy	1775.35238142	Eh
Virial Ratio	2.00358570
Dispersion correction	-0.024833210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57119	-6.35528	1.21590
y	18.03318	-16.11940	1.91377
z	13.95824	-13.36999	0.58826
μ [Debye]			5.95399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71826126	Eh
Final Single Point Energy	-1781.74309447
Nuclear Repulsion	3034.51138135	Eh
Dispersion correction	-0.024833210	Eh

Report data

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