bensulfuron_CONF601_octanol

Title:	bensulfuron_CONF601_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427407
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_CONF601_octanol
S	0.656541	-0.671960	-0.680533
O	-0.082282	-1.793710	-1.233041
O	1.810736	-0.930872	0.157068
O	4.852706	-0.737786	-0.736580
O	3.847931	1.240546	-0.979734
O	0.808859	1.886252	0.891626
O	-4.234557	-1.813050	1.274622
O	-5.084298	1.641551	4.255296
N	-0.504860	0.178763	0.163384
N	-1.249935	1.656714	1.790078
N	-2.755290	-0.087280	1.487638
N	-3.167752	1.660013	3.015333
C	1.136479	0.431508	-2.010386
C	2.096182	-0.296621	-2.904103
C	3.441439	-0.495562	-2.569496
C	1.604216	-0.863916	-4.074242
C	4.261760	-1.234467	-3.417402
C	2.431357	-1.579197	-4.926118
C	3.764685	-1.763062	-4.597877
C	4.041684	0.108840	-1.346464
C	-0.231932	1.269415	0.945777
C	-2.442833	1.040781	2.102289
C	-3.894805	-0.671697	1.843379
C	-4.309355	1.075055	3.349476
C	-4.739437	-0.125379	2.794161
C	5.522044	-0.275060	0.435891
C	-3.343881	-2.406090	0.332655
C	-4.677149	2.875403	4.839583
H	1.550011	1.330784	-1.559514
H	0.220167	0.693343	-2.539402
H	0.560101	-0.734306	-4.328857
H	-1.405912	-0.296373	0.320818
H	5.303072	-1.385652	-3.167043
H	2.031176	-1.996513	-5.840507
H	4.419119	-2.319814	-5.255042
H	-1.058547	2.503033	2.310377
H	-5.664971	-0.599382	3.086637
H	6.190804	0.556507	0.212966
H	4.812784	0.025932	1.206698
H	6.105969	-1.117555	0.796276
H	-3.809212	-3.343030	0.038002
H	-3.219462	-1.782469	-0.553316
H	-2.371191	-2.621199	0.776247
H	-5.463625	3.139464	5.541863
H	-3.734263	2.776961	5.377725
H	-4.584022	3.664221	4.092917

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	1.793458
S1	N9	1.668765
S1	O2	1.452394
S1	O3	1.449406
O4	C26	1.427171
O4	C20	1.321549
O5	C20	1.205317
O6	C21	1.211060
O7	C27	1.425588
O7	C23	1.319698
O8	C28	1.424624
O8	C24	1.319835
N9	C21	1.369726
N9	H32	1.030745
N10	C22	1.378352
N10	C21	1.378106
N10	H36	1.011729
N11	C23	1.329131
N11	C22	1.322099
N12	C24	1.325551
N12	C22	1.320078
C13	C14	1.499977
C13	H30	1.089974
C13	H29	1.087654
C14	C15	1.400448
C14	C16	1.390352
C15	C20	1.490437
C15	C17	1.392067
C16	C18	1.386175
C16	H31	1.082499
C17	C19	1.385647
C17	H33	1.081604
C18	C19	1.385392
C18	H34	1.081852
C19	H35	1.081722
C23	C25	1.384143
C24	C25	1.390822
C25	H37	1.080201
C26	H38	1.090156
C26	H39	1.089857
C26	H40	1.086574
C27	H42	1.090563
C27	H43	1.090491
C27	H41	1.086835
C28	H46	1.090145
C28	H45	1.090102
C28	H44	1.086954

Solvation input


CPCM Dielectric	-0.04512395Eh
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	-1764.53415597	Eh
Nuclear Repulsion	2900.69204629	Eh
Electronic Energy	-4665.22620226	Eh
One Electron Energy	-8186.12518120	Eh
Two Electron Energy	3520.89897894	Eh
Potential Energy	-3522.66885564	Eh
Kinetic Energy	1758.13469967	Eh
Virial Ratio	2.00363991
Dispersion correction	-0.024030570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14637	-1.65864	-1.80500
y	-0.62128	0.80703	0.18576
z	-0.09592	-0.10659	-0.20251
μ [Debye]			4.64082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53415597	Eh
Final Single Point Energy	-1764.55818654
CPCM Dielectric	-0.04512395	Eh
Nuclear Repulsion	2900.69204629	Eh
Dispersion correction	-0.024030570	Eh

Report data

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