cinosulfuron_CONF196_gas

Title:	cinosulfuron_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426882
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_CONF196_gas
S	-2.298355	-1.512136	0.441585
O	-1.732804	1.269578	1.185899
O	-2.002500	-1.606635	1.851960
O	-2.882199	-2.625014	-0.266616
O	0.988048	2.196503	1.145111
O	-1.590015	-0.637492	-2.328467
O	5.118589	0.168507	-1.998186
O	3.135971	-1.495505	1.672105
N	-0.815596	-1.128424	-0.246733
N	0.617883	-0.419945	-1.946381
N	1.861235	-0.958056	-0.062804
N	2.862891	-0.099402	-2.016576
N	4.197634	-0.666500	-0.157823
C	-3.299120	-0.088887	0.118614
C	-2.925786	1.174321	0.592481
C	-4.493234	-0.271389	-0.556481
C	-3.795726	2.242736	0.394923
C	-1.302116	2.514847	1.685757
C	-5.352425	0.797601	-0.749951
C	-4.998338	2.045206	-0.267395
C	0.101327	2.362450	2.212233
C	-0.683553	-0.739987	-1.544047
C	1.810640	-0.498855	-1.300325
C	2.319980	2.121694	1.562357
C	4.016813	-0.205118	-1.390600
C	3.085977	-1.025182	0.448069
C	5.019057	0.683360	-3.318032
C	4.409161	-1.626714	2.289885
H	-4.744467	-1.252241	-0.933485
H	-3.549009	3.233247	0.749779
H	0.003132	-1.136906	0.365102
H	-1.955647	2.848478	2.500427
H	-1.317963	3.281369	0.902468
H	-6.285481	0.654247	-1.275893
H	-5.661157	2.888563	-0.409776
H	0.339633	3.270009	2.788883
H	0.145171	1.516957	2.913834
H	0.670661	-0.086389	-2.897290
H	2.641808	3.030952	2.087744
H	2.499453	1.269372	2.229244
H	2.944717	2.007352	0.677225
H	4.599204	-0.050074	-4.006215
H	6.036176	0.922297	-3.615609
H	4.406382	1.584316	-3.353285
H	5.057710	-2.302212	1.732695
H	4.212499	-2.037711	3.275986
H	4.911422	-0.664028	2.384444

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	1.769598
S1	N9	1.679164
S1	O3	1.444167
S1	O4	1.442539
O2	C18	1.409271
O2	C15	1.335824
O5	C24	1.397760
O5	C21	1.397341
O6	C22	1.203118
O7	C27	1.420202
O7	C25	1.312504
O8	C28	1.421225
O8	C26	1.312237
N9	C22	1.360640
N9	H31	1.022120
N10	C22	1.399298
N10	C23	1.358780
N10	H38	1.009095
N11	C26	1.328717
N11	C23	1.320940
N12	C23	1.334095
N12	C25	1.317026
N13	C25	1.328649
N13	C26	1.315880
C14	C15	1.399865
C14	C16	1.383824
C15	C17	1.391882
C16	C19	1.385056
C16	H29	1.080426
C17	C20	1.387068
C17	H30	1.080696
C18	C21	1.506670
C18	H32	1.096403
C18	H33	1.096061
C19	C20	1.383747
C19	H34	1.080629
C20	H35	1.082059
C21	H36	1.101353
C21	H37	1.099557
C24	H39	1.098342
C24	H40	1.096997
C24	H41	1.089417
C27	H44	1.090108
C27	H42	1.089861
C27	H43	1.086358
C28	H47	1.089941
C28	H45	1.089667
C28	H46	1.086273

Total SCF energy

	Value	Units
Total Energy	-1781.72124301	Eh
Nuclear Repulsion	3080.45636305	Eh
Electronic Energy	-4862.17760606	Eh
One Electron Energy	-8567.70995954	Eh
Two Electron Energy	3705.53235348	Eh
Potential Energy	-3557.08795835	Eh
Kinetic Energy	1775.36671534	Eh
Virial Ratio	2.00357928
Dispersion correction	-0.025750368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.85467	-11.93177	1.92290
y	18.00333	-15.61959	2.38374
z	6.56151	-6.43339	0.12812
μ [Debye]			7.79143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72124301	Eh
Final Single Point Energy	-1781.74699338
Nuclear Repulsion	3080.45636305	Eh
Dispersion correction	-0.025750368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License