cinosulfuron_CONF234_gas

Title:	cinosulfuron_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426879
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_CONF234_gas
S	-2.288240	-1.582287	-0.058677
O	-1.481660	1.029441	1.017955
O	-1.979982	-1.846551	1.329679
O	-2.981382	-2.558991	-0.860487
O	1.142818	2.842892	2.696651
O	-1.453514	-0.610207	-2.800142
O	3.017589	-1.535660	1.556298
O	5.162411	0.240254	-1.969823
N	-0.783885	-1.267470	-0.723792
N	0.743276	-0.484334	-2.294540
N	2.981195	-0.124577	-2.147192
N	1.820507	-1.022005	-0.304977
N	4.135554	-0.655032	-0.153893
C	-3.147168	-0.044209	-0.219996
C	-2.659649	1.118268	0.389798
C	-4.333937	-0.029544	-0.932619
C	-3.403936	2.288545	0.284083
C	-0.909026	2.182817	1.595753
C	-5.070144	1.139475	-1.030311
C	-4.600793	2.287894	-0.417183
C	0.450176	1.764229	2.141666
C	-0.587628	-0.790810	-1.986831
C	1.884141	-0.549153	-1.550503
C	0.772623	3.162070	4.010490
C	2.978153	-1.061677	0.335243
C	4.069829	-0.195457	-1.392118
C	1.823488	-2.058095	2.127615
C	6.375752	0.211726	-1.229747
H	-4.674109	-0.934575	-1.414942
H	-3.062305	3.206565	0.741183
H	0.019695	-1.320535	-0.094385
H	-1.553974	2.572649	2.392162
H	-0.777139	2.974531	0.849598
H	-5.996855	1.150881	-1.585945
H	-5.166235	3.207767	-0.486321
H	0.317720	0.946849	2.865300
H	1.056623	1.377954	1.318968
H	0.871279	-0.124173	-3.229358
H	-0.255385	3.534126	4.094222
H	0.874479	2.303355	4.685425
H	1.441151	3.948672	4.356945
H	1.049814	-1.296899	2.230779
H	2.105091	-2.418096	3.112692
H	1.423767	-2.885960	1.541554
H	6.647558	-0.803524	-0.942007
H	6.311486	0.822243	-0.329362
H	7.131239	0.619068	-1.895640

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	1.769029
S1	N9	1.674686
S1	O3	1.446510
S1	O4	1.441283
O2	C18	1.411395
O2	C15	1.337957
O5	C24	1.401817
O5	C21	1.396881
O6	C22	1.201603
O7	C27	1.423102
O7	C25	1.310416
O8	C28	1.421521
O8	C26	1.310467
N9	C22	1.364181
N9	H31	1.022111
N10	C22	1.399971
N10	C23	1.363586
N10	H38	1.009943
N11	C26	1.326757
N11	C23	1.319026
N12	C23	1.333782
N12	C25	1.323480
N13	C26	1.322396
N13	C25	1.320678
C14	C15	1.400313
C14	C16	1.384365
C15	C17	1.390930
C16	C19	1.384973
C16	H29	1.080478
C17	C20	1.387170
C17	H30	1.080931
C18	C21	1.523374
C18	H32	1.096446
C18	H33	1.095880
C19	C20	1.383865
C19	H34	1.080580
C20	H35	1.081976
C21	H36	1.099682
C21	H37	1.092620
C24	H40	1.096952
C24	H39	1.096466
C24	H41	1.088900
C27	H42	1.090245
C27	H44	1.090232
C27	H43	1.085946
C28	H46	1.089750
C28	H45	1.089681
C28	H47	1.086325

Total SCF energy

	Value	Units
Total Energy	-1781.71811276	Eh
Nuclear Repulsion	3056.67729547	Eh
Electronic Energy	-4838.39540823	Eh
One Electron Energy	-8519.07533451	Eh
Two Electron Energy	3680.67992628	Eh
Potential Energy	-3557.07396523	Eh
Kinetic Energy	1775.35585247	Eh
Virial Ratio	2.00358365
Dispersion correction	-0.025665992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18034	-6.13773	1.04261
y	16.23016	-14.51502	1.71514
z	17.99189	-16.76910	1.22279
μ [Debye]			5.97402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71811276	Eh
Final Single Point Energy	-1781.74377875
Nuclear Repulsion	3056.67729547	Eh
Dispersion correction	-0.025665992	Eh

Report data

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