bensulfuron_CONF497_octanol

Title:	bensulfuron_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427444
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_CONF497_octanol
S	0.485331	-2.664317	-1.262408
O	-0.718599	-3.025701	-1.989250
O	1.320259	-3.697800	-0.687806
O	0.786304	2.487457	-1.147790
O	-0.092466	0.688564	-2.105042
O	1.715720	-1.755468	1.408452
O	-3.848270	0.472967	-0.488386
O	-2.735799	3.014174	3.233682
N	-0.048341	-1.654487	-0.050989
N	0.036476	-0.325723	1.849107
N	-1.919169	0.052756	0.657649
N	-1.352072	1.331996	2.555351
C	1.503547	-1.631082	-2.340519
C	2.417186	-0.752164	-1.547170
C	2.092533	0.548673	-1.119845
C	3.638159	-1.299272	-1.169558
C	2.994952	1.237518	-0.306792
C	4.525648	-0.602741	-0.368823
C	4.195529	0.666559	0.075668
C	0.820543	1.216691	-1.515500
C	0.648994	-1.297363	1.078000
C	-1.134880	0.374250	1.672206
C	-3.032100	0.763086	0.506216
C	-2.462646	2.035769	2.391044
C	-3.367021	1.800234	1.360658
C	-0.368211	3.247386	-1.501412
C	-3.505887	-0.590086	-1.376161
C	-1.819470	3.289942	4.289407
H	0.824505	-1.101697	-2.999723
H	2.070911	-2.352276	-2.932564
H	3.895904	-2.294041	-1.509271
H	-0.951500	-1.181943	-0.200610
H	2.763757	2.234221	0.039712
H	5.467047	-1.055214	-0.087028
H	4.872975	1.218640	0.713148
H	0.575344	-0.052300	2.660127
H	-4.268224	2.382878	1.237330
H	-1.280361	2.825490	-1.079320
H	-0.209285	4.238128	-1.085434
H	-0.476718	3.324159	-2.583190
H	-4.329762	-0.658744	-2.081500
H	-2.588997	-0.373679	-1.924310
H	-3.411502	-1.541207	-0.851336
H	-2.238113	4.137376	4.825973
H	-1.723896	2.445235	4.971788
H	-0.833416	3.557362	3.909452

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	1.807391
S1	N9	1.664962
S1	O2	1.452014
S1	O3	1.447536
O4	C26	1.426690
O4	C20	1.323340
O5	C20	1.208331
O6	C21	1.207047
O7	C27	1.426693
O7	C23	1.318915
O8	C28	1.424873
O8	C24	1.319821
N9	C21	1.374202
N9	H32	1.030233
N10	C21	1.383426
N10	C22	1.375984
N10	H36	1.011381
N11	C23	1.328953
N11	C22	1.322041
N12	C24	1.325016
N12	C22	1.320755
C13	C14	1.495539
C13	H30	1.092035
C13	H29	1.084388
C14	C15	1.407190
C14	C16	1.390213
C15	C20	1.490218
C15	C17	1.396396
C16	C18	1.383463
C16	H31	1.082314
C17	C19	1.383349
C17	H33	1.080247
C18	C19	1.384801
C18	H34	1.081837
C19	H35	1.081715
C23	C25	1.384890
C24	C25	1.391067
C25	H37	1.080209
C26	H38	1.090035
C26	H40	1.089914
C26	H39	1.086216
C27	H43	1.090404
C27	H42	1.089948
C27	H41	1.086732
C28	H45	1.090095
C28	H46	1.090037
C28	H44	1.086881

Solvation input


CPCM Dielectric	-0.04165635Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52957589	Eh
Nuclear Repulsion	3132.78580256	Eh
Electronic Energy	-4897.31537845	Eh
One Electron Energy	-8649.48047568	Eh
Two Electron Energy	3752.16509723	Eh
Potential Energy	-3522.67221844	Eh
Kinetic Energy	1758.14264255	Eh
Virial Ratio	2.00363277
Dispersion correction	-0.030534268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66333	1.69662	0.03329
y	14.77351	-10.92807	3.84544
z	0.83798	-0.34703	0.49095
μ [Debye]			9.85402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52957589	Eh
Final Single Point Energy	-1764.56011016
CPCM Dielectric	-0.04165635	Eh
Nuclear Repulsion	3132.78580256	Eh
Dispersion correction	-0.030534268	Eh

Report data

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