bensulfuron_CONF526_gas

Title:	bensulfuron_CONF526_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427469
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_CONF526_gas
S	1.542962	-1.028753	0.070068
O	2.304634	-2.176512	0.490009
O	1.980351	0.315367	0.395023
O	2.736718	2.796437	-1.953460
O	0.811342	1.688637	-2.101320
O	-0.564128	-3.223386	0.140775
O	-2.006742	2.547498	2.129209
O	-5.728759	-0.031895	3.164468
N	-0.007371	-1.081679	0.701388
N	-2.079436	-1.969777	1.249136
N	-2.008320	0.306467	1.707971
N	-3.900847	-1.007977	2.213032
C	1.246764	-1.146423	-1.705493
C	2.492790	-0.756870	-2.438554
C	2.867008	0.577221	-2.652542
C	3.339669	-1.771388	-2.868035
C	4.058736	0.851565	-3.318977
C	4.517067	-1.488766	-3.539612
C	4.873665	-0.171582	-3.772276
C	2.010500	1.713204	-2.203449
C	-0.837218	-2.167715	0.652087
C	-2.676210	-0.835499	1.745918
C	-2.630425	1.385693	2.168855
C	-4.504124	0.074487	2.680782
C	-3.914222	1.334162	2.686394
C	2.039151	3.949576	-1.510215
C	-0.702849	2.607288	1.563908
C	-6.348907	-1.307968	3.163621
H	0.403437	-0.502497	-1.937603
H	0.975084	-2.184492	-1.894958
H	3.067776	-2.800229	-2.670374
H	-0.395436	-0.204997	1.065125
H	4.355348	1.876168	-3.490839
H	5.154682	-2.296075	-3.873938
H	5.789172	0.063209	-4.298144
H	-2.665144	-2.791226	1.253247
H	-4.421914	2.208534	3.063039
H	2.791363	4.723359	-1.384039
H	1.294244	4.278974	-2.234988
H	1.545246	3.767920	-0.555239
H	-0.406767	3.650812	1.630735
H	0.013290	2.000261	2.119146
H	-0.692656	2.298284	0.517284
H	-7.333357	-1.155112	3.597689
H	-6.454223	-1.706323	2.154195
H	-5.793877	-2.028147	3.765298

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	1.803939
S1	N9	1.674783
S1	O3	1.450367
S1	O2	1.440085
O4	C26	1.418730
O4	C20	1.327886
O5	C20	1.203750
O6	C21	1.204350
O7	C27	1.422419
O7	C23	1.319221
O8	C28	1.418783
O8	C24	1.320985
N9	C21	1.367681
N9	H32	1.025412
N10	C21	1.392391
N10	C22	1.374597
N10	H36	1.008885
N11	C23	1.328216
N11	C22	1.323482
N12	C24	1.324561
N12	C22	1.321998
C13	C14	1.497234
C13	H30	1.089630
C13	H29	1.086147
C14	C15	1.402009
C14	C16	1.389570
C15	C20	1.491894
C15	C17	1.392701
C16	C18	1.384614
C16	H31	1.082363
C17	C19	1.384348
C17	H33	1.080429
C18	C19	1.384293
C18	H34	1.081700
C19	H35	1.081581
C23	C25	1.385149
C24	C25	1.390970
C25	H37	1.078953
C26	H40	1.090376
C26	H39	1.090268
C26	H38	1.086501
C27	H43	1.091334
C27	H42	1.090700
C27	H41	1.086772
C28	H46	1.090290
C28	H45	1.090284
C28	H44	1.086702

Total SCF energy

	Value	Units
Total Energy	-1764.50615886	Eh
Nuclear Repulsion	2937.42004385	Eh
Electronic Energy	-4701.92620272	Eh
One Electron Energy	-8257.98966443	Eh
Two Electron Energy	3556.06346171	Eh
Potential Energy	-3522.69901167	Eh
Kinetic Energy	1758.19285280	Eh
Virial Ratio	2.00359079
Dispersion correction	-0.024886540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.58396	1.54918	-1.03478
y	9.14004	-7.96042	1.17963
z	-3.13151	2.71356	-0.41794
μ [Debye]			4.12755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50615886	Eh
Final Single Point Energy	-1764.53104541
Nuclear Repulsion	2937.42004385	Eh
Dispersion correction	-0.024886540	Eh

Report data

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