cinosulfuron_CONF305_gas

Title:	cinosulfuron_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426860
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_CONF305_gas
S	-2.287740	-1.583013	-0.060586
O	-1.540164	1.042342	1.015780
O	-1.995592	-1.832925	1.333910
O	-2.955035	-2.576770	-0.863575
O	1.002941	2.860633	2.809927
O	-1.429408	-0.613036	-2.794950
O	3.007083	-1.532213	1.597865
O	5.194452	0.158469	-1.944068
N	-0.778746	-1.250405	-0.706646
N	0.763295	-0.486192	-2.272137
N	3.006328	-0.162491	-2.121198
N	1.824200	-1.015587	-0.271554
N	4.146284	-0.695570	-0.120398
C	-3.165254	-0.058903	-0.249111
C	-2.703753	1.114402	0.359884
C	-4.337505	-0.064917	-0.985361
C	-3.457000	2.275911	0.225565
C	-1.002110	2.199350	1.618274
C	-5.084584	1.094680	-1.108980
C	-4.639294	2.254783	-0.499798
C	0.324611	1.781209	2.240025
C	-0.570535	-0.787464	-1.972734
C	1.900102	-0.559911	-1.522734
C	0.540509	3.242528	4.077071
C	2.979631	-1.071670	0.371408
C	4.092108	-0.248151	-1.363581
C	1.799713	-2.017081	2.174523
C	6.407134	0.105358	-1.204316
H	-4.657815	-0.978544	-1.465027
H	-3.133162	3.202748	0.677797
H	0.019349	-1.302739	-0.070132
H	-1.689976	2.591240	2.376767
H	-0.830556	2.987853	0.876599
H	-6.000357	1.090026	-1.682531
H	-5.212281	3.167982	-0.591661
H	0.146054	0.979050	2.971042
H	0.967910	1.373590	1.456350
H	0.900638	-0.138390	-3.210299
H	1.232885	3.986774	4.467619
H	-0.458963	3.692853	4.057420
H	0.514375	2.398041	4.776790
H	2.069877	-2.364377	3.167392
H	1.383568	-2.846986	1.602756
H	1.043392	-1.236471	2.259940
H	7.172497	0.486867	-1.874218
H	6.652668	-0.914056	-0.907741
H	6.359617	0.725214	-0.309285

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	1.768752
S1	N9	1.674839
S1	O3	1.446522
S1	O4	1.441398
O2	C18	1.411088
O2	C15	1.337659
O5	C24	1.401906
O5	C21	1.396451
O6	C22	1.201718
O7	C27	1.423156
O7	C25	1.310363
O8	C28	1.421496
O8	C26	1.310522
N9	C22	1.364055
N9	H31	1.022176
N10	C22	1.399825
N10	C23	1.363587
N10	H38	1.009939
N11	C26	1.326740
N11	C23	1.319029
N12	C23	1.333737
N12	C25	1.323468
N13	C26	1.322355
N13	C25	1.320759
C14	C15	1.400180
C14	C16	1.384295
C15	C17	1.390872
C16	C19	1.384945
C16	H29	1.080459
C17	C20	1.387234
C17	H30	1.080931
C18	C21	1.523681
C18	H32	1.096380
C18	H33	1.096015
C19	C20	1.383916
C19	H34	1.080566
C20	H35	1.081982
C21	H36	1.099876
C21	H37	1.092764
C24	H41	1.097018
C24	H40	1.096414
C24	H39	1.088951
C27	H43	1.090338
C27	H44	1.090261
C27	H42	1.085998
C28	H47	1.089752
C28	H46	1.089701
C28	H45	1.086323

Total SCF energy

	Value	Units
Total Energy	-1781.71821821	Eh
Nuclear Repulsion	3050.44803339	Eh
Electronic Energy	-4832.16625160	Eh
One Electron Energy	-8506.64321108	Eh
Two Electron Energy	3674.47695948	Eh
Potential Energy	-3557.07318160	Eh
Kinetic Energy	1775.35496339	Eh
Virial Ratio	2.00358422
Dispersion correction	-0.025465795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37914	-5.40610	0.97304
y	16.40666	-14.67593	1.73072
z	18.10110	-16.89415	1.20695
μ [Debye]			5.90602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71821821	Eh
Final Single Point Energy	-1781.74368401
Nuclear Repulsion	3050.44803339	Eh
Dispersion correction	-0.025465795	Eh

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