cinosulfuron_CONF86_gas

Title:	cinosulfuron_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426828
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_CONF86_gas
S	-2.050833	-0.747292	-1.860129
O	-0.998744	1.635931	-0.505095
O	-2.896283	-1.889191	-2.100963
O	-1.475015	-0.001913	-2.958015
O	0.631972	1.187556	1.851382
O	-1.765674	-2.169430	0.808171
O	4.786567	-1.037865	2.047754
O	3.272049	0.506298	-1.831866
N	-0.712110	-1.211891	-0.975664
N	0.477408	-1.913063	0.889294
N	1.847392	-0.720314	-0.558213
N	2.629155	-1.511531	1.510693
N	4.051604	-0.245704	0.110886
C	-2.931120	0.359181	-0.793110
C	-2.312319	1.503923	-0.275245
C	-4.274810	0.111647	-0.568985
C	-3.090123	2.411558	0.437446
C	-0.242515	2.625636	0.159059
C	-5.036953	1.014664	0.153422
C	-4.440019	2.164510	0.639532
C	-0.061307	2.381999	1.642709
C	-0.767637	-1.783857	0.261415
C	1.684826	-1.356066	0.592528
C	0.740853	0.868851	3.212358
C	3.783969	-0.937053	1.204811
C	3.043657	-0.171969	-0.732940
C	4.596155	-1.767323	3.248503
C	2.237590	0.608491	-2.803743
H	-4.719525	-0.792073	-0.960639
H	-2.662134	3.321346	0.834516
H	0.184319	-0.812100	-1.269441
H	-0.666912	3.623757	0.004284
H	0.730627	2.612460	-0.332666
H	-6.085267	0.820518	0.329606
H	-5.025861	2.885938	1.193705
H	0.492723	3.243995	2.047620
H	-1.030934	2.364911	2.160106
H	0.428997	-2.365844	1.789732
H	1.308101	-0.056520	3.295050
H	1.269926	1.647117	3.776888
H	-0.241035	0.720746	3.678183
H	3.828369	-1.316578	3.878439
H	5.551561	-1.734428	3.764886
H	4.321946	-2.804435	3.054836
H	1.346371	1.097991	-2.409262
H	1.952686	-0.367802	-3.196949
H	2.652215	1.210067	-3.607439

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	1.771360
S1	N9	1.670422
S1	O4	1.446551
S1	O3	1.441083
O2	C18	1.411559
O2	C15	1.340051
O5	C24	1.402028
O5	C21	1.396737
O6	C22	1.201535
O7	C27	1.417802
O7	C25	1.313742
O8	C28	1.423058
O8	C26	1.311430
N9	C22	1.364035
N9	H31	1.024560
N10	C22	1.400380
N10	C23	1.362415
N10	H38	1.009031
N11	C26	1.327502
N11	C23	1.324694
N12	C23	1.326255
N12	C25	1.325588
N13	C25	1.321463
N13	C26	1.316600
C14	C15	1.400547
C14	C16	1.384561
C15	C17	1.391657
C16	C19	1.384981
C16	H29	1.080682
C17	C20	1.387116
C17	H30	1.080996
C18	C21	1.514402
C18	H32	1.095588
C18	H33	1.090400
C19	C20	1.383755
C19	H34	1.080600
C20	H35	1.082024
C21	H36	1.101789
C21	H37	1.099167
C24	H40	1.097411
C24	H41	1.096828
C24	H39	1.088540
C27	H42	1.090635
C27	H44	1.090091
C27	H43	1.086524
C28	H45	1.090641
C28	H46	1.090380
C28	H47	1.086156

Total SCF energy

	Value	Units
Total Energy	-1781.71835793	Eh
Nuclear Repulsion	3173.69226356	Eh
Electronic Energy	-4955.41062149	Eh
One Electron Energy	-8753.37963030	Eh
Two Electron Energy	3797.96900881	Eh
Potential Energy	-3557.07965580	Eh
Kinetic Energy	1775.36129787	Eh
Virial Ratio	2.00358071
Dispersion correction	-0.029610667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79771	-3.32930	0.46841
y	13.34455	-11.69829	1.64626
z	16.68409	-14.43957	2.24451
μ [Debye]			7.17463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71835793	Eh
Final Single Point Energy	-1781.7479686
Nuclear Repulsion	3173.69226356	Eh
Dispersion correction	-0.029610667	Eh

Report data

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