bensulfuron_CONF518_octanol

Title:	bensulfuron_CONF518_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427432
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_CONF518_octanol
S	1.825028	-2.448378	0.715908
O	2.179057	-3.738275	0.165934
O	1.873278	-2.230393	2.149784
O	0.174908	1.878328	-1.743469
O	1.085625	-0.115592	-2.086303
O	0.050366	-3.125338	-1.704239
O	-1.374007	1.439657	2.337620
O	-4.186415	2.080061	-1.299928
N	0.258253	-2.060582	0.311913
N	-1.503761	-1.598824	-1.121290
N	-1.456631	-0.105713	0.659319
N	-2.879303	0.213737	-1.192085
C	2.835993	-1.194358	-0.093872
C	2.554829	0.176346	0.448292
C	1.665209	1.113654	-0.110287
C	3.221409	0.513264	1.624705
C	1.466490	2.334604	0.540565
C	3.020787	1.728783	2.254823
C	2.128392	2.640307	1.715351
C	0.961503	0.872332	-1.401400
C	-0.346270	-2.321344	-0.895754
C	-1.966427	-0.453924	-0.510597
C	-1.869823	1.045410	1.180613
C	-3.286983	1.356684	-0.659455
C	-2.803702	1.847951	0.548458
C	-0.460257	1.819321	-3.020680
C	-0.476034	0.580715	3.034846
C	-4.685603	1.610749	-2.548618
H	2.693195	-1.308596	-1.164085
H	3.859324	-1.496237	0.142231
H	3.921727	-0.191667	2.053019
H	-0.197371	-1.344900	0.897495
H	0.785519	3.064052	0.127825
H	3.556603	1.957772	3.166305
H	1.952216	3.591316	2.199463
H	-1.949399	-1.813672	-2.003778
H	-3.137265	2.786233	0.966688
H	0.276759	1.833841	-3.824110
H	-1.088612	0.936518	-3.127253
H	-1.073969	2.713326	-3.085490
H	-0.960625	-0.353148	3.323175
H	0.420483	0.363006	2.455514
H	-0.187050	1.121594	3.931815
H	-5.397725	2.361926	-2.879802
H	-3.893184	1.516460	-3.291864
H	-5.195187	0.652553	-2.447385

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	1.802875
S1	N9	1.663845
S1	O3	1.451153
S1	O2	1.446251
O4	C26	1.427650
O4	C20	1.322033
O5	C20	1.208508
O6	C21	1.207218
O7	C27	1.424872
O7	C23	1.319064
O8	C28	1.424314
O8	C24	1.320022
N9	C21	1.375465
N9	H32	1.030874
N10	C21	1.382999
N10	C22	1.377607
N10	H36	1.011701
N11	C23	1.329496
N11	C22	1.322818
N12	C24	1.325227
N12	C22	1.320432
C13	C14	1.500608
C13	H30	1.092741
C13	H29	1.085724
C14	C15	1.407828
C14	C16	1.393481
C15	C20	1.490104
C15	C17	1.397790
C16	C18	1.383757
C16	H31	1.082047
C17	C19	1.382639
C17	H33	1.079894
C18	C19	1.385018
C18	H34	1.081820
C19	H35	1.081582
C23	C25	1.384132
C24	C25	1.390668
C25	H37	1.080071
C26	H38	1.090368
C26	H39	1.088820
C26	H40	1.086318
C27	H41	1.090900
C27	H42	1.089388
C27	H43	1.086561
C28	H45	1.090520
C28	H46	1.089983
C28	H44	1.086769

Solvation input


CPCM Dielectric	-0.04563983Eh
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	-1764.52947414	Eh
Nuclear Repulsion	3206.82054532	Eh
Electronic Energy	-4971.35001946	Eh
One Electron Energy	-8796.78144945	Eh
Two Electron Energy	3825.43143000	Eh
Potential Energy	-3522.67670918	Eh
Kinetic Energy	1758.14723504	Eh
Virial Ratio	2.00363009
Dispersion correction	-0.034601009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.14919	3.74316	-1.40603
y	15.72388	-11.20535	4.51853
z	-2.13090	2.20036	0.06946
μ [Debye]			12.02968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52947414	Eh
Final Single Point Energy	-1764.56407515
CPCM Dielectric	-0.04563983	Eh
Nuclear Repulsion	3206.82054532	Eh
Dispersion correction	-0.034601009	Eh

Report data

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