mesosulfuron_CONF310_gas

Title:	mesosulfuron_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428909
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF310_gas
S	0.306322	-0.363265	-1.304506
S	5.670014	2.345906	-0.875056
O	1.378005	-1.187078	-1.804466
O	-0.607753	0.297728	-2.211898
O	-1.308467	3.423287	-0.810886
O	7.027411	2.095836	-1.314183
O	5.284410	3.613806	-0.284598
O	-1.958367	1.493450	0.112986
O	0.947415	-2.084348	1.058185
O	-5.097985	-4.718160	2.619760
O	-5.048690	-1.599846	-0.819421
N	5.290164	1.113915	0.192874
N	-0.677959	-1.269369	-0.315592
N	-1.175342	-2.771242	1.384576
N	-3.132189	-3.741770	2.001242
N	-3.111421	-2.155642	0.253262
C	1.027880	0.866122	-0.236564
C	3.006364	1.648466	0.884071
C	4.425827	1.413276	1.323098
C	2.335533	0.666101	0.163556
C	0.354735	2.051113	0.067541
C	2.358003	2.842050	1.153066
C	1.044962	3.040600	0.751705
C	-1.095801	2.258526	-0.219723
C	4.578308	2.029269	-2.245418
C	-0.207591	-2.033790	0.717762
C	-2.532389	-2.885318	1.192014
C	-2.660800	3.756158	-1.102074
C	-4.440095	-3.875300	1.842965
C	-4.424167	-2.301290	0.106119
C	-5.166364	-3.169616	0.890898
C	-4.369501	-5.451815	3.590821
C	-4.298621	-0.689460	-1.614259
H	4.456869	0.535144	1.971078
H	4.780540	2.261870	1.914240
H	2.845335	-0.250311	-0.100700
H	2.884737	3.634461	1.668493
H	0.557040	3.979234	0.975997
H	6.116843	0.575218	0.414377
H	-1.692292	-1.201583	-0.447829
H	4.757072	1.026520	-2.624271
H	4.801840	2.765009	-3.016210
H	3.543970	2.131567	-1.927335
H	-3.268892	3.799183	-0.198265
H	-3.102542	3.037360	-1.792257
H	-2.631978	4.736125	-1.569369
H	-6.232014	-3.288657	0.770908
H	-3.607722	-6.083798	3.133626
H	-5.101723	-6.075283	4.096908
H	-3.887061	-4.796091	4.316187
H	-5.014391	-0.247878	-2.302432
H	-3.842901	0.095511	-1.010776
H	-3.519944	-1.193631	-2.188407
H	-0.808599	-3.339362	2.133101

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	C17	1.781162
S1	N13	1.663666
S1	O4	1.447690
S1	O3	1.441226
S2	C25	1.780442
S2	N12	1.674086
S2	O7	1.450828
S2	O6	1.448411
O5	C28	1.422813
O5	C24	1.323393
O8	C24	1.200024
O9	C26	1.205190
O10	C32	1.418414
O10	C29	1.321606
O11	C33	1.422383
O11	C30	1.318589
N12	C19	1.453995
N12	H39	1.011265
N13	C26	1.368724
N13	H40	1.025160
N14	C26	1.387450
N14	C27	1.375380
N14	H54	1.008737
N15	C29	1.324198
N15	C27	1.322165
N16	C30	1.328972
N16	C27	1.322483
C17	C21	1.396355
C17	C20	1.382049
C18	C19	1.504305
C18	C20	1.390754
C18	C22	1.384692
C19	H35	1.093335
C19	H34	1.091768
C20	H36	1.081453
C21	C24	1.493183
C21	C23	1.386931
C22	C23	1.387296
C22	H37	1.082141
C23	H38	1.081392
C25	H42	1.088761
C25	H43	1.086967
C25	H41	1.086734
C28	H44	1.090182
C28	H45	1.090027
C28	H46	1.086062
C29	C31	1.389924
C30	C31	1.385902
C31	H47	1.078971
C32	H50	1.090357
C32	H48	1.090292
C32	H49	1.086732
C33	H53	1.090950
C33	H52	1.089978
C33	H51	1.086694

Total SCF energy

	Value	Units
Total Energy	-2407.83780350	Eh
Nuclear Repulsion	4058.00617351	Eh
Electronic Energy	-6465.84397702	Eh
One Electron Energy	-11378.75220280	Eh
Two Electron Energy	4912.90822578	Eh
Potential Energy	-4807.52707709	Eh
Kinetic Energy	2399.68927358	Eh
Virial Ratio	2.00339566
Dispersion correction	-0.032611954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.96004	6.82010	-2.13994
y	3.24472	-3.34968	-0.10496
z	3.37311	-1.98705	1.38605
μ [Debye]			6.48607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8378035	Eh
Final Single Point Energy	-2407.87041546
Nuclear Repulsion	4058.00617351	Eh
Dispersion correction	-0.032611954	Eh

Report data

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