cinosulfuron_CONF61_gas

Title:	cinosulfuron_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426839
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_CONF61_gas
S	-2.397152	-1.726922	-0.187911
O	-1.328863	0.542638	1.346696
O	-2.092366	-2.236015	1.130599
O	-3.216734	-2.483410	-1.099718
O	1.514191	1.852188	1.316653
O	-1.564781	-0.495739	-2.817345
O	2.724787	-1.449904	1.673750
O	4.824430	1.002436	-1.453567
N	-0.887937	-1.460461	-0.863104
N	0.613941	-0.344337	-2.247494
N	2.748270	0.335738	-1.863351
N	1.640502	-0.994288	-0.268479
N	3.818741	-0.235502	0.163470
C	-3.066520	-0.088996	-0.087823
C	-2.449563	0.893451	0.699307
C	-4.213967	0.190869	-0.809979
C	-3.024492	2.161130	0.740504
C	-0.719746	1.450261	2.244527
C	-4.786747	1.450099	-0.746947
C	-4.185516	2.425011	0.028387
C	0.251298	2.408164	1.561567
C	-0.701493	-0.763474	-2.025311
C	1.702605	-0.337021	-1.424287
C	2.373698	1.905552	2.425775
C	2.713535	-0.882082	0.491238
C	3.773950	0.342649	-1.024508
C	1.570672	-2.169749	2.093077
C	5.971317	1.061388	-0.619516
H	-4.652243	-0.581193	-1.425784
H	-2.579106	2.960413	1.315672
H	-0.085613	-1.544671	-0.231970
H	-0.193237	0.828878	2.971219
H	-1.477007	2.005947	2.805873
H	-5.683650	1.666783	-1.309194
H	-4.613984	3.417275	0.079079
H	-0.154150	2.725728	0.597233
H	0.339623	3.312018	2.182369
H	0.736667	0.167902	-3.109060
H	2.018586	1.309838	3.275726
H	3.337590	1.504310	2.119889
H	2.517945	2.935986	2.774658
H	1.373882	-3.026331	1.447860
H	0.680432	-1.540613	2.119935
H	1.795127	-2.522702	3.095617
H	5.756674	1.559003	0.326476
H	6.706297	1.637335	-1.174996
H	6.367765	0.068836	-0.406103

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	1.772251
S1	N9	1.674699
S1	O3	1.445870
S1	O4	1.440618
O2	C18	1.414533
O2	C15	1.340951
O5	C24	1.404191
O5	C21	1.401425
O6	C22	1.201776
O7	C27	1.423374
O7	C25	1.311824
O8	C28	1.419319
O8	C26	1.312600
N9	C22	1.367946
N9	H31	1.024278
N10	C22	1.398359
N10	C23	1.364886
N10	H38	1.009825
N11	C26	1.325038
N11	C23	1.318635
N12	C23	1.331071
N12	C25	1.319530
N13	C26	1.321952
N13	C25	1.321733
C14	C15	1.401931
C14	C16	1.384366
C15	C17	1.392570
C16	C19	1.384814
C16	H29	1.080454
C17	C20	1.387343
C17	H30	1.080759
C18	C21	1.525431
C18	H33	1.094231
C18	H32	1.091517
C19	C20	1.383140
C19	H34	1.080513
C20	H35	1.082008
C21	H37	1.100067
C21	H36	1.093241
C24	H41	1.097415
C24	H39	1.096994
C24	H40	1.087956
C27	H43	1.090441
C27	H42	1.090305
C27	H44	1.086298
C28	H45	1.090226
C28	H47	1.089897
C28	H46	1.086494

Total SCF energy

	Value	Units
Total Energy	-1781.71657589	Eh
Nuclear Repulsion	3166.47788022	Eh
Electronic Energy	-4948.19445612	Eh
One Electron Energy	-8739.07794191	Eh
Two Electron Energy	3790.88348579	Eh
Potential Energy	-3557.06971464	Eh
Kinetic Energy	1775.35313875	Eh
Virial Ratio	2.00358432
Dispersion correction	-0.029583388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44284	-10.02685	1.41599
y	16.16385	-13.98885	2.17499
z	17.02331	-15.27157	1.75174
μ [Debye]			7.95880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71657589	Eh
Final Single Point Energy	-1781.74615928
Nuclear Repulsion	3166.47788022	Eh
Dispersion correction	-0.029583388	Eh

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