cinosulfuron_CONF46_gas

Title:	cinosulfuron_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426841
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_CONF46_gas
S	-2.042196	-1.233218	-0.157195
O	-0.810075	1.231452	0.877751
O	-1.780669	-1.518565	1.239721
O	-2.885825	-2.106549	-0.932493
O	-2.596547	1.460595	3.129985
O	-1.100257	-0.564758	-2.939163
O	3.203769	-1.260628	1.615214
O	5.519890	0.056749	-2.003996
N	-0.506773	-1.186251	-0.827431
N	1.092284	-0.570611	-2.405004
N	3.333973	-0.257941	-2.216783
N	2.091192	-0.948689	-0.339824
N	4.405883	-0.604432	-0.139115
C	-2.635598	0.420526	-0.354683
C	-1.986247	1.485995	0.271103
C	-3.783428	0.621576	-1.108647
C	-2.527690	2.760477	0.146411
C	-0.500639	1.845812	2.115968
C	-4.316434	1.891854	-1.219739
C	-3.685102	2.952870	-0.586514
C	-1.234675	1.189259	3.262098
C	-0.260500	-0.767415	-2.104402
C	2.206412	-0.596535	-1.620514
C	-3.422776	0.572952	3.833092
C	3.221563	-0.932010	0.345105
C	4.394865	-0.281522	-1.421788
C	1.969273	-1.661485	2.195904
C	6.709201	0.058418	-1.226275
H	-4.250660	-0.217615	-1.603362
H	-2.047122	3.609281	0.612524
H	0.280035	-1.219190	-0.175773
H	-0.696471	2.922129	2.098847
H	0.574895	1.716760	2.247663
H	-5.211323	2.054193	-1.803509
H	-4.092001	3.951779	-0.672454
H	-1.034865	0.110181	3.244256
H	-0.830122	1.581258	4.209271
H	1.258393	-0.282318	-3.358598
H	-4.454643	0.855279	3.631092
H	-3.275633	-0.462090	3.507304
H	-3.259798	0.622325	4.917046
H	1.219247	-0.871008	2.147892
H	2.193614	-1.884336	3.235005
H	1.565383	-2.553078	1.715579
H	7.499766	0.364695	-1.905556
H	6.930373	-0.931234	-0.827299
H	6.645976	0.760989	-0.395626

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	1.768049
S1	N9	1.675991
S1	O3	1.449549
S1	O4	1.440661
O2	C18	1.416464
O2	C15	1.347663
O5	C24	1.401757
O5	C21	1.394909
O6	C22	1.201286
O7	C27	1.421924
O7	C25	1.312053
O8	C28	1.421025
O8	C26	1.311135
N9	C22	1.366283
N9	H31	1.022159
N10	C22	1.399685
N10	C23	1.362856
N10	H38	1.009974
N11	C26	1.325920
N11	C23	1.319688
N12	C23	1.333212
N12	C25	1.321796
N13	C26	1.322740
N13	C25	1.320754
C14	C15	1.395883
C14	C16	1.387947
C15	C17	1.390328
C16	C19	1.382043
C16	H29	1.080412
C17	C20	1.383400
C17	H30	1.081053
C18	C21	1.511120
C18	H32	1.094121
C18	H33	1.091225
C19	C20	1.387555
C19	H34	1.080726
C20	H35	1.082022
C21	H37	1.102027
C21	H36	1.097566
C24	H41	1.097249
C24	H40	1.095035
C24	H39	1.088697
C27	H42	1.090733
C27	H44	1.090311
C27	H43	1.086150
C28	H47	1.089762
C28	H46	1.089729
C28	H45	1.086380

Total SCF energy

	Value	Units
Total Energy	-1781.71811059	Eh
Nuclear Repulsion	3088.43618604	Eh
Electronic Energy	-4870.15429662	Eh
One Electron Energy	-8583.28150534	Eh
Two Electron Energy	3713.12720872	Eh
Potential Energy	-3557.08594087	Eh
Kinetic Energy	1775.36783029	Eh
Virial Ratio	2.00357688
Dispersion correction	-0.027163747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89916	2.27814	1.37898
y	9.81160	-8.41276	1.39884
z	20.43144	-18.91941	1.51204
μ [Debye]			6.30068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71811059	Eh
Final Single Point Energy	-1781.74527433
Nuclear Repulsion	3088.43618604	Eh
Dispersion correction	-0.027163747	Eh

Report data

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