cinosulfuron_CONF1_gas

Title:	cinosulfuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426919
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_CONF1_gas
S	-2.331208	-1.661423	-0.411736
O	-1.302046	0.441370	1.361684
O	-2.098121	-2.389556	0.816925
O	-3.068652	-2.258021	-1.496740
O	0.914589	2.085052	0.429606
O	-1.309873	0.083812	-2.676079
O	2.664703	-1.916284	1.758280
O	5.115357	0.763816	-0.890234
N	-0.788270	-1.275121	-0.919372
N	0.850781	-0.064836	-2.030570
N	3.014681	0.349933	-1.472950
N	1.714771	-1.071261	-0.122074
N	3.929480	-0.593228	0.491155
C	-3.085495	-0.101678	-0.041921
C	-2.508239	0.776832	0.883596
C	-4.309727	0.178770	-0.624285
C	-3.212594	1.925035	1.233551
C	-0.560640	1.343351	2.154554
C	-4.998400	1.328625	-0.275681
C	-4.448149	2.186628	0.659906
C	0.005521	2.524425	1.393962
C	-0.505108	-0.392953	-1.921770
C	1.889236	-0.271858	-1.172354
C	1.404798	3.139953	-0.356681
C	2.758815	-1.177705	0.679240
C	3.993513	0.145592	-0.601920
C	1.435717	-2.586421	2.020536
C	6.220675	0.595617	-0.013721
H	-4.718836	-0.506168	-1.353102
H	-2.817780	2.624171	1.956951
H	-0.031138	-1.504125	-0.268224
H	0.257207	0.750738	2.565605
H	-1.151304	1.707222	3.002535
H	-5.953713	1.547752	-0.730640
H	-4.978930	3.083654	0.950339
H	-0.797695	3.116695	0.933144
H	0.491459	3.182218	2.132572
H	1.055157	0.563658	-2.793609
H	2.118609	2.726657	-1.066566
H	0.603195	3.640381	-0.913550
H	1.919855	3.897239	0.247919
H	1.184502	-3.295039	1.230994
H	0.604755	-1.890453	2.140383
H	1.591025	-3.125931	2.950245
H	6.526102	-0.448353	0.053441
H	5.997395	0.955862	0.990317
H	7.025518	1.185099	-0.444149

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	1.771586
S1	N9	1.669605
S1	O3	1.447106
S1	O4	1.441175
O2	C18	1.411345
O2	C15	1.340151
O5	C24	1.404054
O5	C21	1.396222
O6	C22	1.201638
O7	C27	1.424173
O7	C25	1.310986
O8	C28	1.420667
O8	C26	1.312958
N9	C22	1.364992
N9	H31	1.024542
N10	C22	1.399262
N10	C23	1.363005
N10	H38	1.009457
N11	C26	1.326107
N11	C23	1.320458
N12	C23	1.331379
N12	C25	1.320402
N13	C25	1.321910
N13	C26	1.320897
C14	C15	1.400566
C14	C16	1.384393
C15	C17	1.391745
C16	C19	1.384905
C16	H29	1.080594
C17	C20	1.387118
C17	H30	1.080730
C18	C21	1.514587
C18	H33	1.095608
C18	H32	1.090425
C19	C20	1.383571
C19	H34	1.080568
C20	H35	1.082005
C21	H37	1.101986
C21	H36	1.099224
C24	H41	1.097409
C24	H40	1.096859
C24	H39	1.088245
C27	H43	1.090519
C27	H42	1.090241
C27	H44	1.086071
C28	H46	1.089827
C28	H45	1.089803
C28	H47	1.086522

Total SCF energy

	Value	Units
Total Energy	-1781.72036876	Eh
Nuclear Repulsion	3169.57291518	Eh
Electronic Energy	-4951.29328393	Eh
One Electron Energy	-8745.38776167	Eh
Two Electron Energy	3794.09447773	Eh
Potential Energy	-3557.08425315	Eh
Kinetic Energy	1775.36388440	Eh
Virial Ratio	2.00358038
Dispersion correction	-0.029284334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50403	-7.22701	1.27702
y	17.40333	-15.24044	2.16289
z	11.76707	-10.11435	1.65273
μ [Debye]			7.64249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72036876	Eh
Final Single Point Energy	-1781.74965309
Nuclear Repulsion	3169.57291518	Eh
Dispersion correction	-0.029284334	Eh

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