cinosulfuron_CONF44_gas

Title:	cinosulfuron_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426843
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_CONF44_gas
S	-2.307845	-1.556322	-0.296323
O	-1.338088	1.030853	0.789528
O	-1.987328	-1.966924	1.054347
O	-3.041609	-2.431256	-1.176590
O	1.127211	0.746667	2.204024
O	-1.475989	-0.142173	-2.848284
O	2.907991	-1.804099	1.356586
O	4.984648	1.034669	-1.439787
N	-0.809522	-1.216170	-0.951126
N	0.711328	-0.073158	-2.284667
N	2.877734	0.490110	-1.876434
N	1.762263	-0.993408	-0.428912
N	3.985824	-0.390441	0.017864
C	-3.157936	-0.002225	-0.258590
C	-2.609087	1.120736	0.373440
C	-4.437381	0.036154	-0.786222
C	-3.393757	2.263173	0.496822
C	-0.730586	2.149497	1.395514
C	-5.207602	1.181237	-0.667201
C	-4.682488	2.282758	-0.016392
C	0.760368	1.897995	1.510647
C	-0.614003	-0.472764	-2.078368
C	1.820367	-0.203310	-1.497211
C	0.844306	0.767721	3.577011
C	2.869030	-1.043332	0.294804
C	3.926835	0.348184	-1.075166
C	1.743784	-2.546922	1.705341
C	6.152034	0.948312	-0.634823
H	-4.827490	-0.834806	-1.293044
H	-3.016128	3.147110	0.990676
H	-0.005113	-1.359990	-0.332426
H	-1.188629	2.348186	2.371992
H	-0.858728	3.051685	0.785149
H	-6.206227	1.207326	-1.079206
H	-5.274832	3.181641	0.092413
H	1.184332	1.808309	0.508164
H	1.201515	2.799392	1.964441
H	0.839247	0.509002	-3.099643
H	-0.226335	0.685789	3.792751
H	1.342825	-0.089953	4.025732
H	1.226420	1.675287	4.061865
H	2.002974	-3.082842	2.614070
H	1.480563	-3.265701	0.928477
H	0.890339	-1.897246	1.894065
H	6.530989	-0.072127	-0.582747
H	5.968292	1.300533	0.380108
H	6.886072	1.587542	-1.117578

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	1.771806
S1	N9	1.670162
S1	O3	1.447631
S1	O4	1.441801
O2	C18	1.409838
O2	C15	1.340390
O5	C24	1.401989
O5	C21	1.393162
O6	C22	1.202115
O7	C27	1.424357
O7	C25	1.306777
O8	C28	1.420639
O8	C26	1.312699
N9	C22	1.364388
N9	H31	1.024962
N10	C22	1.399552
N10	C23	1.366380
N10	H38	1.009683
N11	C26	1.327700
N11	C23	1.320101
N12	C23	1.329998
N12	C25	1.323326
N13	C25	1.322948
N13	C26	1.320515
C14	C15	1.400621
C14	C16	1.384503
C15	C17	1.391435
C16	C19	1.385143
C16	H29	1.080567
C17	C20	1.387299
C17	H30	1.080666
C18	C21	1.516395
C18	H33	1.096772
C18	H32	1.096718
C19	C20	1.382984
C19	H34	1.080593
C20	H35	1.081989
C21	H37	1.101388
C21	H36	1.092136
C24	H41	1.097620
C24	H39	1.095230
C24	H40	1.088796
C27	H43	1.090617
C27	H44	1.089066
C27	H42	1.086360
C28	H46	1.089911
C28	H45	1.089777
C28	H47	1.086499

Total SCF energy

	Value	Units
Total Energy	-1781.71821797	Eh
Nuclear Repulsion	3148.74751967	Eh
Electronic Energy	-4930.46573764	Eh
One Electron Energy	-8703.76351025	Eh
Two Electron Energy	3773.29777261	Eh
Potential Energy	-3557.07563641	Eh
Kinetic Energy	1775.35741844	Eh
Virial Ratio	2.00358283
Dispersion correction	-0.028659885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95266	-6.82609	1.12657
y	12.73452	-10.65201	2.08251
z	17.68848	-16.12968	1.55879
μ [Debye]			7.20537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71821797	Eh
Final Single Point Energy	-1781.74687786
Nuclear Repulsion	3148.74751967	Eh
Dispersion correction	-0.028659885	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License