cinosulfuron_CONF249_gas

Title:	cinosulfuron_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426876
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_CONF249_gas
S	-2.286607	-1.493505	-0.534071
O	-1.481525	1.329400	-0.580279
O	-2.984652	-2.696474	-0.156048
O	-1.974006	-1.223768	-1.920427
O	1.108038	3.637025	-1.557395
O	-1.461470	-1.623770	2.373075
O	3.028365	-0.822435	-1.988932
O	5.152517	-0.505183	1.957661
N	-0.783773	-1.452880	0.204577
N	0.735718	-1.311402	1.961902
N	2.972192	-0.915139	1.972967
N	1.821897	-1.052040	-0.077583
N	4.136190	-0.650094	-0.067187
C	-3.141653	-0.123484	0.187942
C	-2.653763	1.181565	0.047076
C	-4.322970	-0.371824	0.865678
C	-3.391749	2.230819	0.584732
C	-0.917331	2.616020	-0.715305
C	-5.053311	0.679290	1.394838
C	-4.583155	1.972392	1.246612
C	0.423263	2.427892	-1.413753
C	-0.592577	-1.482946	1.555207
C	1.879343	-1.086169	1.254548
C	0.715885	4.401908	-2.664915
C	2.981995	-0.843915	-0.679407
C	4.063905	-0.692444	1.252517
C	1.841018	-1.102216	-2.721775
C	6.369951	-0.254663	1.268083
H	-4.663733	-1.390538	0.981958
H	-3.048417	3.252105	0.497467
H	0.020271	-1.260868	-0.396456
H	-0.760766	3.083337	0.263505
H	-1.580124	3.266026	-1.298658
H	-5.975719	0.485564	1.923266
H	-5.143468	2.802108	1.656891
H	1.048639	1.768810	-0.806601
H	0.263260	1.930710	-2.381243
H	0.857645	-1.330873	2.964259
H	0.813086	3.843420	-3.604063
H	-0.316039	4.766656	-2.597719
H	1.373566	5.268375	-2.714008
H	1.053726	-0.374124	-2.524601
H	1.457728	-2.099257	-2.502892
H	2.125255	-1.048318	-3.768618
H	6.309978	0.649046	0.662028
H	6.645060	-1.088077	0.622154
H	7.121103	-0.127430	2.042483

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	1.769001
S1	N9	1.675041
S1	O4	1.446534
S1	O3	1.441285
O2	C18	1.411360
O2	C15	1.337749
O5	C24	1.401938
O5	C21	1.396980
O6	C22	1.201547
O7	C27	1.423070
O7	C25	1.310522
O8	C28	1.421416
O8	C26	1.310485
N9	C22	1.364427
N9	H31	1.022055
N10	C22	1.399713
N10	C23	1.363436
N10	H38	1.009933
N11	C26	1.326830
N11	C23	1.318975
N12	C23	1.333806
N12	C25	1.323380
N13	C26	1.322360
N13	C25	1.320813
C14	C15	1.400369
C14	C16	1.384380
C15	C17	1.390910
C16	C19	1.385009
C16	H29	1.080472
C17	C20	1.387198
C17	H30	1.080980
C18	C21	1.523291
C18	H33	1.096405
C18	H32	1.095886
C19	C20	1.383882
C19	H34	1.080557
C20	H35	1.081993
C21	H37	1.099467
C21	H36	1.092757
C24	H39	1.096976
C24	H40	1.096551
C24	H41	1.088907
C27	H43	1.090372
C27	H42	1.090332
C27	H44	1.086083
C28	H45	1.089766
C28	H46	1.089719
C28	H47	1.086330

Total SCF energy

	Value	Units
Total Energy	-1781.71811516	Eh
Nuclear Repulsion	3055.41176264	Eh
Electronic Energy	-4837.12987779	Eh
One Electron Energy	-8516.54864639	Eh
Two Electron Energy	3679.41876859	Eh
Potential Energy	-3557.07299286	Eh
Kinetic Energy	1775.35487771	Eh
Virial Ratio	2.00358421
Dispersion correction	-0.025627392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07952	-6.03881	1.04071
y	21.71016	-19.66397	2.04619
z	-10.95864	10.46522	-0.49342
μ [Debye]			5.96833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71811516	Eh
Final Single Point Energy	-1781.74374255
Nuclear Repulsion	3055.41176264	Eh
Dispersion correction	-0.025627392	Eh

Report data

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