cinosulfuron_CONF99_gas

Title:	cinosulfuron_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426824
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_CONF99_gas
S	-2.005935	-0.471020	-1.914518
O	-1.261967	1.644866	0.013899
O	-2.741799	-1.590827	-2.447005
O	-1.406520	0.507266	-2.797363
O	1.224030	1.295596	1.495208
O	-1.817162	-2.184664	0.586372
O	4.718925	-1.264942	2.103211
O	3.400970	0.431285	-1.784240
N	-0.703768	-1.018893	-1.025797
N	0.418998	-1.929396	0.787349
N	1.885342	-0.768345	-0.591340
N	2.563131	-1.634152	1.485230
N	4.083635	-0.402182	0.160959
C	-3.051888	0.346169	-0.742636
C	-2.577837	1.400981	0.047829
C	-4.385978	-0.021956	-0.709064
C	-3.487541	2.103832	0.831909
C	-0.711468	2.641556	0.846121
C	-5.281040	0.672556	0.087876
C	-4.825842	1.738422	0.842798
C	0.794028	2.469354	0.866696
C	-0.798884	-1.740652	0.126184
C	1.658457	-1.416519	0.541409
C	1.171043	1.322238	2.895589
C	3.750150	-1.103176	1.229647
C	3.107330	-0.264550	-0.710920
C	4.456115	-2.012701	3.278448
C	2.405530	0.601991	-2.785075
H	-4.720754	-0.855801	-1.309162
H	-3.171312	2.943372	1.434299
H	0.212559	-0.630697	-1.269969
H	-1.115443	2.571795	1.862365
H	-0.956346	3.640285	0.464922
H	-6.322009	0.383626	0.111755
H	-5.515839	2.299975	1.458694
H	1.170413	2.439827	-0.158236
H	1.227939	3.360021	1.343908
H	0.333889	-2.435920	1.655816
H	0.149990	1.391394	3.288285
H	1.601519	0.388136	3.252911
H	1.753091	2.153657	3.312125
H	3.681429	-1.548434	3.889966
H	5.391679	-2.027769	3.830853
H	4.151195	-3.034247	3.050571
H	2.875387	1.193263	-3.565773
H	1.529326	1.133759	-2.410954
H	2.082073	-0.352077	-3.202293

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	1.770628
S1	N9	1.669020
S1	O4	1.447673
S1	O3	1.441876
O2	C18	1.410331
O2	C15	1.338710
O5	C24	1.401636
O5	C21	1.399156
O6	C22	1.202418
O7	C27	1.417531
O7	C25	1.314461
O8	C28	1.421869
O8	C26	1.312413
N9	C22	1.362734
N9	H31	1.024681
N10	C22	1.398571
N10	C23	1.363740
N10	H38	1.008982
N11	C26	1.327164
N11	C23	1.324661
N12	C23	1.325367
N12	C25	1.325244
N13	C25	1.320870
N13	C26	1.316164
C14	C15	1.400781
C14	C16	1.384355
C15	C17	1.391525
C16	C19	1.385134
C16	H29	1.080505
C17	C20	1.387333
C17	H30	1.080603
C18	C21	1.515452
C18	H33	1.096694
C18	H32	1.095817
C19	C20	1.383179
C19	H34	1.080587
C20	H35	1.082019
C21	H37	1.099681
C21	H36	1.092256
C24	H41	1.097060
C24	H39	1.096149
C24	H40	1.088823
C27	H42	1.090705
C27	H44	1.090165
C27	H43	1.086581
C28	H46	1.091090
C28	H47	1.090386
C28	H45	1.086212

Total SCF energy

	Value	Units
Total Energy	-1781.71803953	Eh
Nuclear Repulsion	3163.75241201	Eh
Electronic Energy	-4945.47045154	Eh
One Electron Energy	-8733.66045850	Eh
Two Electron Energy	3788.19000696	Eh
Potential Energy	-3557.08247819	Eh
Kinetic Energy	1775.36443866	Eh
Virial Ratio	2.00357876
Dispersion correction	-0.029310162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39557	-4.10502	0.29055
y	13.05127	-11.56301	1.48826
z	15.92699	-13.60967	2.31732
μ [Debye]			7.03913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71803953	Eh
Final Single Point Energy	-1781.74734969
Nuclear Repulsion	3163.75241201	Eh
Dispersion correction	-0.029310162	Eh

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