cinosulfuron_CONF323_gas

Title:	cinosulfuron_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426857
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_CONF323_gas
S	-2.420621	-1.439335	0.743398
O	-1.492195	1.321488	0.951456
O	-2.039823	-1.283566	2.126745
O	-3.177433	-2.585636	0.306992
O	1.227652	3.423225	1.862589
O	-1.789768	-1.525437	-2.188877
O	4.915674	-0.629832	-2.303114
O	2.973477	-0.586338	1.745672
N	-0.951314	-1.395342	-0.074835
N	0.437698	-1.296661	-1.949769
N	1.697472	-0.947208	-0.033004
N	2.674235	-0.975780	-2.177856
N	4.015248	-0.601085	-0.274077
C	-3.254464	0.012979	0.170795
C	-2.706032	1.281939	0.396870
C	-4.482700	-0.131139	-0.450394
C	-3.433681	2.402655	0.011375
C	-0.844223	2.557018	1.163778
C	-5.199548	0.990318	-0.835220
C	-4.671951	2.247265	-0.594836
C	0.554101	2.218336	1.639890
C	-0.860726	-1.418482	-1.433886
C	1.635076	-1.068023	-1.347820
C	2.561797	3.236669	2.233103
C	3.826618	-0.743185	-1.582169
C	2.918426	-0.713950	0.441401
C	4.809874	-0.762570	-3.713829
C	4.240621	-0.349942	2.345666
H	-4.871316	-1.122592	-0.633837
H	-3.047984	3.398567	0.179307
H	-0.113676	-1.208973	0.480775
H	-1.375307	3.154228	1.913228
H	-0.791007	3.139640	0.237053
H	-6.159409	0.879426	-1.319053
H	-5.225350	3.130240	-0.886219
H	0.501641	1.604477	2.549964
H	1.055913	1.611134	0.873927
H	0.473746	-1.354139	-2.956837
H	2.659040	2.649524	3.155357
H	3.141640	2.729079	1.450052
H	3.003514	4.217659	2.402778
H	5.819945	-0.640854	-4.094681
H	4.162845	0.003172	-4.141711
H	4.426677	-1.742419	-3.997954
H	4.051354	-0.300941	3.414246
H	4.676635	0.588874	2.004170
H	4.941936	-1.155914	2.132285

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	1.769854
S1	N9	1.682351
S1	O3	1.443232
S1	O4	1.441257
O2	C18	1.411199
O2	C15	1.335114
O5	C21	1.398221
O5	C24	1.397149
O6	C22	1.201903
O7	C27	1.420891
O7	C25	1.310974
O8	C28	1.421805
O8	C26	1.311655
N9	C22	1.362263
N9	H31	1.022288
N10	C22	1.402455
N10	C23	1.359534
N10	H38	1.009351
N11	C26	1.330488
N11	C23	1.321829
N12	C23	1.333162
N12	C25	1.317926
N13	C25	1.329240
N13	C26	1.314407
C14	C15	1.400767
C14	C16	1.383911
C15	C17	1.390713
C16	C19	1.385506
C16	H29	1.080580
C17	C20	1.387426
C17	H30	1.081112
C18	C21	1.515486
C18	H33	1.095947
C18	H32	1.095621
C19	C20	1.384218
C19	H34	1.080613
C20	H35	1.082035
C21	H36	1.099004
C21	H37	1.098731
C24	H40	1.098651
C24	H39	1.097610
C24	H41	1.089149
C27	H43	1.089996
C27	H44	1.089803
C27	H42	1.086327
C28	H46	1.090001
C28	H47	1.089479
C28	H45	1.086318

Total SCF energy

	Value	Units
Total Energy	-1781.72094095	Eh
Nuclear Repulsion	3047.79588092	Eh
Electronic Energy	-4829.51682187	Eh
One Electron Energy	-8501.69768820	Eh
Two Electron Energy	3672.18086633	Eh
Potential Energy	-3557.07618727	Eh
Kinetic Energy	1775.35524632	Eh
Virial Ratio	2.00358559
Dispersion correction	-0.025211837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33463	-14.07722	2.25741
y	18.87972	-17.14249	1.73722
z	3.24211	-4.07836	-0.83625
μ [Debye]			7.54582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72094095	Eh
Final Single Point Energy	-1781.74615279
Nuclear Repulsion	3047.79588092	Eh
Dispersion correction	-0.025211837	Eh

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