bensulfuron_CONF529_gas

Title:	bensulfuron_CONF529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427466
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF529_gas
S	1.373381	-0.520497	0.150062
O	2.146344	-1.347600	1.043122
O	1.512574	0.923767	0.170502
O	3.042076	2.712686	-2.461138
O	1.322465	1.395557	-2.979183
O	-0.340695	-3.020060	0.276941
O	-2.771540	2.552592	1.905301
O	-5.909180	-0.585817	3.275460
N	-0.268368	-0.745731	0.416585
N	-2.117063	-1.945160	1.157862
N	-2.423018	0.331683	1.515432
N	-4.011565	-1.267548	2.212343
C	1.596055	-1.121669	-1.530927
C	3.008393	-0.837621	-1.942953
C	3.431853	0.413485	-2.410081
C	3.950121	-1.843806	-1.763968
C	4.778161	0.611977	-2.705244
C	5.283562	-1.643374	-2.076875
C	5.698208	-0.411013	-2.552294
C	2.468302	1.528347	-2.638701
C	-0.846636	-1.973948	0.595675
C	-2.872948	-0.906086	1.646871
C	-3.183563	1.303470	2.008223
C	-4.760408	-0.288007	2.695782
C	-4.397369	1.052630	2.626636
C	2.220782	3.853924	-2.657641
C	-1.529809	2.815638	1.265317
C	-6.286043	-1.950676	3.368632
H	0.854697	-0.631296	-2.155418
H	1.396515	-2.192194	-1.496658
H	3.628834	-2.798963	-1.369439
H	-0.802830	0.077302	0.713540
H	5.113437	1.574415	-3.064433
H	5.996314	-2.445248	-1.939274
H	6.737886	-0.240451	-2.796803
H	-2.532494	-2.857406	1.272984
H	-5.015695	1.840939	3.027137
H	2.854114	4.714457	-2.460859
H	1.839206	3.907465	-3.677719
H	1.377584	3.857564	-1.966987
H	-1.534758	2.497660	0.221816
H	-1.402184	3.893674	1.308047
H	-0.693070	2.337162	1.775532
H	-7.243372	-1.955470	3.882654
H	-6.398573	-2.407678	2.385210
H	-5.562676	-2.531726	3.941095

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	C13	1.799087
S1	N9	1.678423
S1	O3	1.451100
S1	O2	1.441918
O4	C26	1.419705
O4	C20	1.327932
O5	C20	1.202707
O6	C21	1.204956
O7	C27	1.421502
O7	C23	1.319341
O8	C28	1.418995
O8	C24	1.320755
N9	C21	1.369301
N9	H32	1.025288
N10	C21	1.389557
N10	C22	1.374833
N10	H36	1.008974
N11	C23	1.328774
N11	C22	1.323550
N12	C24	1.324379
N12	C22	1.321689
C13	C14	1.498382
C13	H30	1.089502
C13	H29	1.086309
C14	C15	1.400997
C14	C16	1.389711
C15	C20	1.491179
C15	C17	1.392503
C16	C18	1.384250
C16	H31	1.082221
C17	C19	1.384337
C17	H33	1.080608
C18	C19	1.384438
C18	H34	1.081643
C19	H35	1.081576
C23	C25	1.385164
C24	C25	1.390642
C25	H37	1.078962
C26	H39	1.090425
C26	H40	1.089954
C26	H38	1.086439
C27	H41	1.090884
C27	H43	1.090592
C27	H42	1.086405
C28	H45	1.090244
C28	H46	1.090226
C28	H44	1.086610

Total SCF energy

	Value	Units
Total Energy	-1764.50711212	Eh
Nuclear Repulsion	2902.87690845	Eh
Electronic Energy	-4667.38402056	Eh
One Electron Energy	-8189.06650545	Eh
Two Electron Energy	3521.68248489	Eh
Potential Energy	-3522.70515068	Eh
Kinetic Energy	1758.19803856	Eh
Virial Ratio	2.00358837
Dispersion correction	-0.023764796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64948	0.67832	-0.97116
y	6.73764	-6.06636	0.67128
z	-3.17777	2.94310	-0.23468
μ [Debye]			3.05950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50711212	Eh
Final Single Point Energy	-1764.53087691
Nuclear Repulsion	2902.87690845	Eh
Dispersion correction	-0.023764796	Eh

Report data

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