bensulfuron_CONF503_gas

Title:	bensulfuron_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427489
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_CONF503_gas
S	0.465678	-2.687775	-1.150999
O	-0.795139	-3.109817	-1.725490
O	1.389256	-3.630720	-0.574961
O	0.593033	2.161168	-0.776805
O	0.034715	0.888067	-2.513417
O	1.893416	-1.448524	1.324884
O	-3.875595	0.442173	-0.346742
O	-2.792850	2.981015	3.389473
N	0.028508	-1.539247	-0.014232
N	0.141533	-0.127030	1.824750
N	-1.880679	0.136388	0.714633
N	-1.317334	1.430667	2.604981
C	1.331949	-1.711368	-2.403429
C	2.368201	-0.825421	-1.788718
C	2.115416	0.494190	-1.380169
C	3.613477	-1.381731	-1.525069
C	3.121380	1.210665	-0.733350
C	4.608105	-0.657148	-0.893833
C	4.361143	0.645233	-0.497118
C	0.811372	1.168347	-1.636213
C	0.783090	-1.092281	1.045086
C	-1.070803	0.498971	1.697844
C	-3.048857	0.762956	0.629129
C	-2.488033	2.041219	2.511716
C	-3.424486	1.751884	1.524184
C	-0.550865	2.974528	-1.002025
C	-3.461628	-0.526731	-1.305139
C	-1.855125	3.282255	4.410740
H	0.574876	-1.175523	-2.966133
H	1.788799	-2.459314	-3.054658
H	3.799009	-2.409726	-1.806605
H	-0.912981	-1.143033	-0.110881
H	2.937937	2.226498	-0.415158
H	5.568731	-1.115218	-0.701245
H	5.128946	1.221304	0.001166
H	0.708078	0.206362	2.589850
H	-4.374361	2.259753	1.460511
H	-0.445009	3.557919	-1.917033
H	-1.464193	2.387576	-1.069042
H	-0.613205	3.644292	-0.149435
H	-3.280489	-1.501570	-0.851207
H	-4.284945	-0.610133	-2.008785
H	-2.564767	-0.208075	-1.838403
H	-0.908067	3.634491	4.001022
H	-2.310552	4.071562	5.002755
H	-1.657831	2.418678	5.046323

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	1.808971
S1	N9	1.674059
S1	O2	1.448385
S1	O3	1.440125
O4	C26	1.421542
O4	C20	1.331145
O5	C20	1.204674
O6	C21	1.199175
O7	C27	1.424313
O7	C23	1.318606
O8	C28	1.418823
O8	C24	1.321585
N9	C21	1.375255
N9	H32	1.026025
N10	C21	1.396847
N10	C22	1.370307
N10	H36	1.008713
N11	C23	1.328359
N11	C22	1.324413
N12	C24	1.323634
N12	C22	1.323530
C13	C14	1.495523
C13	H30	1.091895
C13	H29	1.084862
C14	C15	1.404345
C14	C16	1.389138
C15	C20	1.490160
C15	C17	1.394157
C16	C18	1.383027
C16	H31	1.081877
C17	C19	1.382943
C17	H33	1.080192
C18	C19	1.383680
C18	H34	1.081536
C19	H35	1.081511
C23	C25	1.385713
C24	C25	1.391358
C25	H37	1.079003
C26	H38	1.090317
C26	H39	1.087737
C26	H40	1.085993
C27	H43	1.090996
C27	H41	1.090494
C27	H42	1.086243
C28	H44	1.090348
C28	H46	1.090255
C28	H45	1.086693

Total SCF energy

	Value	Units
Total Energy	-1764.50203654	Eh
Nuclear Repulsion	3136.03112118	Eh
Electronic Energy	-4900.53315772	Eh
One Electron Energy	-8654.82981577	Eh
Two Electron Energy	3754.29665805	Eh
Potential Energy	-3522.70243337	Eh
Kinetic Energy	1758.20039683	Eh
Virial Ratio	2.00358414
Dispersion correction	-0.031467291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24961	2.15231	-0.09730
y	13.97178	-11.46045	2.51133
z	1.16330	-0.63792	0.52538
μ [Debye]			6.52616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50203654	Eh
Final Single Point Energy	-1764.53350383
Nuclear Repulsion	3136.03112118	Eh
Dispersion correction	-0.031467291	Eh

Report data

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