cinosulfuron_CONF136_gas

Title:	cinosulfuron_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426902
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_CONF136_gas
S	-2.177577	-0.434040	-1.914931
O	-1.268769	1.601986	0.007635
O	-2.960036	-1.527272	-2.435573
O	-1.641788	0.580395	-2.792938
O	1.410019	1.498550	1.258387
O	-1.909474	-2.313612	0.403673
O	4.582833	-1.453205	2.069597
O	3.214881	0.544628	-1.713061
N	-0.822786	-1.030825	-1.132957
N	0.316818	-2.042025	0.628035
N	1.785244	-0.763742	-0.634216
N	2.438317	-1.773245	1.391337
N	3.969229	-0.446180	0.187286
C	-3.123207	0.336898	-0.628614
C	-2.578788	1.367618	0.148090
C	-4.448578	-0.034274	-0.486928
C	-3.412995	2.049994	1.027914
C	-0.661283	2.672446	0.694322
C	-5.267948	0.637883	0.405675
C	-4.746051	1.683264	1.146171
C	0.840632	2.550761	0.527726
C	-0.898373	-1.825247	-0.028134
C	1.549318	-1.494468	0.437912
C	1.600670	1.767381	2.619356
C	3.623330	-1.230680	1.198959
C	3.004156	-0.238577	-0.681422
C	4.303290	-2.292741	3.178738
C	4.495535	1.144433	-1.848496
H	-4.835887	-0.850487	-1.079702
H	-3.041511	2.869719	1.626131
H	0.076821	-0.601442	-1.370253
H	-0.927428	2.663161	1.757689
H	-0.998037	3.630260	0.280154
H	-6.303301	0.347993	0.514308
H	-5.378099	2.226594	1.836215
H	1.073157	2.375003	-0.524766
H	1.291438	3.514179	0.806775
H	0.227839	-2.609308	1.457631
H	2.099905	0.904125	3.056783
H	2.233262	2.649472	2.779890
H	0.662479	1.920576	3.165932
H	4.009850	-3.294445	2.864487
H	3.512502	-1.882299	3.807497
H	5.228229	-2.345865	3.746402
H	4.443050	1.740917	-2.755022
H	5.281525	0.395987	-1.946301
H	4.730456	1.784435	-0.998218

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	1.772900
S1	N9	1.674244
S1	O4	1.444661
S1	O3	1.441689
O2	C18	1.409419
O2	C15	1.338210
O5	C21	1.401861
O5	C24	1.400305
O6	C22	1.203031
O7	C27	1.418858
O7	C25	1.314600
O8	C28	1.420628
O8	C26	1.312286
N9	C22	1.362884
N9	H31	1.024681
N10	C22	1.397941
N10	C23	1.361992
N10	H38	1.008938
N11	C26	1.328071
N11	C23	1.318742
N12	C23	1.333062
N12	C25	1.317438
N13	C25	1.326110
N13	C26	1.314960
C14	C15	1.400730
C14	C16	1.383637
C15	C17	1.391269
C16	C19	1.385605
C16	H29	1.080552
C17	C20	1.387629
C17	H30	1.080654
C18	C21	1.516018
C18	H33	1.096515
C18	H32	1.096207
C19	C20	1.383305
C19	H34	1.080645
C20	H35	1.082060
C21	H37	1.099668
C21	H36	1.092107
C24	H40	1.097282
C24	H41	1.096547
C24	H39	1.088939
C27	H43	1.090480
C27	H42	1.090079
C27	H44	1.086543
C28	H47	1.089845
C28	H46	1.089733
C28	H45	1.086433

Total SCF energy

	Value	Units
Total Energy	-1781.71933019	Eh
Nuclear Repulsion	3133.61881399	Eh
Electronic Energy	-4915.33814418	Eh
One Electron Energy	-8674.04887436	Eh
Two Electron Energy	3758.71073018	Eh
Potential Energy	-3557.08561445	Eh
Kinetic Energy	1775.36628425	Eh
Virial Ratio	2.00357844
Dispersion correction	-0.027472904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44732	-10.75015	1.69717
y	15.10065	-13.42470	1.67595
z	17.62885	-15.02224	2.60661
μ [Debye]			8.98072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71933019	Eh
Final Single Point Energy	-1781.7468031
Nuclear Repulsion	3133.61881399	Eh
Dispersion correction	-0.027472904	Eh

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