bensulfuron_CONF465_gas

Title:	bensulfuron_CONF465_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427506
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_CONF465_gas
S	1.203263	-2.785154	-0.552293
O	0.127985	-3.354709	-1.343305
O	2.228460	-3.621973	0.012478
O	3.476546	0.860845	-0.551924
O	2.141575	2.148313	0.684238
O	2.196413	-1.014945	1.675418
O	-3.653383	-0.628661	-0.529129
O	-2.915215	3.304777	1.826037
N	0.385021	-1.933117	0.639303
N	0.185318	-0.023897	1.954384
N	-1.758438	-0.375049	0.720890
N	-1.376776	1.626229	1.909188
C	2.013707	-1.475626	-1.518497
C	1.090851	-0.318164	-1.763899
C	1.182863	0.918836	-1.105222
C	0.013661	-0.529487	-2.624255
C	0.169625	1.863190	-1.274592
C	-0.967738	0.428139	-2.808636
C	-0.901249	1.625703	-2.114945
C	2.298833	1.362679	-0.212997
C	1.013773	-1.009504	1.436789
C	-1.038558	0.417242	1.499260
C	-2.908553	0.112572	0.269577
C	-2.530939	2.093989	1.462319
C	-3.362931	1.376231	0.610241
C	4.572513	1.162722	0.308116
C	-3.216454	-1.941240	-0.854290
C	-2.059139	4.055388	2.674688
H	2.293399	-1.975232	-2.449041
H	2.922382	-1.219876	-0.986592
H	-0.062428	-1.472146	-3.149254
H	-0.605506	-1.749284	0.438753
H	0.237187	2.800367	-0.739665
H	-1.788986	0.233065	-3.485468
H	-1.673288	2.373614	-2.232434
H	0.685867	0.669387	2.492825
H	-4.301182	1.769172	0.249899
H	5.423867	0.624122	-0.097775
H	4.786630	2.231053	0.317413
H	4.375258	0.823482	1.323853
H	-2.267826	-1.936762	-1.391198
H	-3.116015	-2.566572	0.033860
H	-3.988985	-2.356407	-1.495788
H	-1.921758	3.570032	3.641189
H	-1.078535	4.212349	2.224562
H	-2.554038	5.012418	2.816473

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	1.818030
S1	N9	1.677912
S1	O2	1.451315
S1	O3	1.438840
O4	C26	1.425462
O4	C20	1.324280
O5	C20	1.202905
O6	C21	1.206487
O7	C27	1.421091
O7	C23	1.319897
O8	C28	1.420032
O8	C24	1.321350
N9	C21	1.372725
N9	H32	1.027209
N10	C21	1.387683
N10	C22	1.378265
N10	H36	1.010500
N11	C23	1.328240
N11	C22	1.323560
N12	C24	1.323096
N12	C22	1.320637
C13	C14	1.500534
C13	H29	1.092587
C13	H30	1.083523
C14	C15	1.404454
C14	C16	1.394707
C15	C20	1.496145
C15	C17	1.395400
C16	C18	1.383542
C16	H31	1.081674
C17	C19	1.381798
C17	H33	1.081209
C18	C19	1.385564
C18	H34	1.081944
C19	H35	1.081304
C23	C25	1.385404
C24	C25	1.390476
C25	H37	1.079150
C26	H39	1.089616
C26	H40	1.088905
C26	H38	1.086113
C27	H42	1.090843
C27	H41	1.090039
C27	H43	1.086594
C28	H45	1.090337
C28	H44	1.090215
C28	H46	1.086708

Total SCF energy

	Value	Units
Total Energy	-1764.50252564	Eh
Nuclear Repulsion	3206.50340135	Eh
Electronic Energy	-4971.00592699	Eh
One Electron Energy	-8795.48675833	Eh
Two Electron Energy	3824.48083134	Eh
Potential Energy	-3522.69083754	Eh
Kinetic Energy	1758.18831190	Eh
Virial Ratio	2.00359132
Dispersion correction	-0.034673097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55048	1.58675	-0.96373
y	10.53196	-8.70535	1.82661
z	-2.63896	1.99410	-0.64486
μ [Debye]			5.49940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50252564	Eh
Final Single Point Energy	-1764.53719874
Nuclear Repulsion	3206.50340135	Eh
Dispersion correction	-0.034673097	Eh

Report data

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