bensulfuron_CONF533_gas

Title:	bensulfuron_CONF533_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427464
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_CONF533_gas
S	1.232351	-2.825283	0.024174
O	1.630256	-3.793883	-0.962415
O	0.638325	-3.227305	1.283454
O	1.064101	1.879446	-0.847617
O	3.000627	0.811951	-1.152864
O	0.931821	-1.459042	-2.716643
O	-2.620190	0.325752	2.133652
O	-3.783514	3.160595	-1.356351
N	0.104469	-1.759879	-0.603099
N	-0.880371	-0.272330	-2.084768
N	-1.763933	-0.008266	0.046370
N	-2.331422	1.441136	-1.726433
C	2.645928	-1.753448	0.375767
C	2.262508	-0.674184	1.340949
C	1.876641	0.612002	0.941678
C	2.188580	-0.999406	2.692514
C	1.407261	1.520869	1.887787
C	1.758349	-0.079322	3.633077
C	1.354958	1.183269	3.228763
C	2.058360	1.083091	-0.460497
C	0.131978	-1.204743	-1.856552
C	-1.689110	0.408111	-1.206521
C	-2.533248	0.693411	0.870671
C	-3.110306	2.119477	-0.897140
C	-3.254620	1.798473	0.447482
C	1.166437	2.438592	-2.153308
C	-1.870945	-0.801713	2.570873
C	-3.652330	3.501153	-2.726192
H	3.025690	-1.397493	-0.579041
H	3.392213	-2.425888	0.804644
H	2.469579	-1.994035	3.011636
H	-0.598339	-1.396266	0.050207
H	1.098533	2.508902	1.575989
H	1.725169	-0.354635	4.678711
H	1.004386	1.905602	3.953470
H	-0.872879	0.104270	-3.020588
H	-3.887336	2.365216	1.112797
H	0.214926	2.928725	-2.339749
H	1.974649	3.168639	-2.206898
H	1.342228	1.670175	-2.905921
H	-0.798680	-0.654924	2.438844
H	-2.086864	-0.902291	3.630905
H	-2.172671	-1.715384	2.057400
H	-3.972402	2.689124	-3.379557
H	-4.296241	4.363450	-2.877215
H	-2.625699	3.767090	-2.981611

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	1.808493
S1	N9	1.673522
S1	O3	1.449232
S1	O2	1.438705
O4	C26	1.424060
O4	C20	1.331388
O5	C20	1.200315
O6	C21	1.201738
O7	C27	1.422571
O7	C23	1.318277
O8	C28	1.417622
O8	C24	1.322123
N9	C21	1.371159
N9	H32	1.026139
N10	C21	1.395108
N10	C22	1.374182
N10	H36	1.008783
N11	C23	1.328032
N11	C22	1.322386
N12	C24	1.324588
N12	C22	1.322881
C13	C14	1.497798
C13	H30	1.092269
C13	H29	1.087466
C14	C15	1.400923
C14	C16	1.392107
C15	C20	1.490316
C15	C17	1.393370
C16	C18	1.384309
C16	H31	1.081705
C17	C19	1.383809
C17	H33	1.081083
C18	C19	1.385760
C18	H34	1.081780
C19	H35	1.081603
C23	C25	1.385867
C24	C25	1.389920
C25	H37	1.078968
C26	H39	1.090434
C26	H40	1.089859
C26	H38	1.086445
C27	H43	1.090636
C27	H41	1.090289
C27	H42	1.086464
C28	H46	1.090840
C28	H44	1.090286
C28	H45	1.086732

Total SCF energy

	Value	Units
Total Energy	-1764.50202340	Eh
Nuclear Repulsion	3165.46301947	Eh
Electronic Energy	-4929.96504287	Eh
One Electron Energy	-8713.08150163	Eh
Two Electron Energy	3783.11645876	Eh
Potential Energy	-3522.69694333	Eh
Kinetic Energy	1758.19491992	Eh
Virial Ratio	2.00358726
Dispersion correction	-0.032850380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33896	3.15292	-1.18604
y	13.88641	-11.34716	2.53925
z	3.20936	-2.22689	0.98247
μ [Debye]			7.54864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5020234	Eh
Final Single Point Energy	-1764.53487378
Nuclear Repulsion	3165.46301947	Eh
Dispersion correction	-0.032850380	Eh

Report data

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