bensulfuron_CONF578_octanol

Title:	bensulfuron_CONF578_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427417
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_CONF578_octanol
S	0.656910	-0.754761	-0.780045
O	-0.186101	-1.746265	-1.425422
O	1.815776	-1.191942	-0.026340
O	3.802302	0.985138	-0.929285
O	4.973296	-0.911282	-0.926274
O	1.094747	1.539768	1.105559
O	-4.422137	-1.460045	1.003277
O	-4.694037	1.416841	4.636283
N	-0.397974	0.075367	0.208234
N	-0.952231	1.388103	2.040481
N	-2.692348	-0.049796	1.485559
N	-2.822041	1.409616	3.332326
C	1.170260	0.456680	-1.998419
C	2.098005	-0.209504	-2.972355
C	3.436439	-0.523167	-2.691880
C	1.558523	-0.613394	-4.189984
C	4.189038	-1.220347	-3.633606
C	2.322965	-1.282187	-5.132339
C	3.644927	-1.588058	-4.852513
C	4.139885	-0.191767	-1.419047
C	-0.001654	1.024620	1.113883
C	-2.211281	0.885302	2.286680
C	-3.904459	-0.517304	1.767637
C	-4.031389	0.938428	3.600037
C	-4.646106	-0.050132	2.839384
C	4.358805	1.359114	0.331186
C	-3.652968	-1.968931	-0.083715
C	-4.080591	2.418070	5.443730
H	1.605113	1.298452	-1.466524
H	0.258117	0.792567	-2.491721
H	0.520884	-0.393222	-4.405914
H	-1.351695	-0.301829	0.307573
H	5.218650	-1.469883	-3.414672
H	1.881124	-1.572277	-6.076282
H	4.251854	-2.115598	-5.576002
H	-0.650483	2.109851	2.682056
H	-5.629991	-0.431049	3.071135
H	3.935621	2.329956	0.569280
H	4.091106	0.647701	1.111508
H	5.443754	1.444460	0.273681
H	-2.725571	-2.429588	0.258572
H	-4.271497	-2.731962	-0.548944
H	-3.434020	-1.195968	-0.821377
H	-3.877469	3.326342	4.876177
H	-4.797968	2.640078	6.229496
H	-3.154145	2.061980	5.894654

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	1.793196
S1	N9	1.666910
S1	O2	1.452673
S1	O3	1.449886
O4	C26	1.427705
O4	C20	1.318687
O5	C20	1.206276
O6	C21	1.211421
O7	C27	1.425531
O7	C23	1.319469
O8	C28	1.425043
O8	C24	1.319768
N9	C21	1.370529
N9	H32	1.030402
N10	C22	1.377908
N10	C21	1.376336
N10	H36	1.011727
N11	C23	1.329415
N11	C22	1.321979
N12	C24	1.325221
N12	C22	1.319586
C13	C14	1.501021
C13	H30	1.090033
C13	H29	1.086549
C14	C15	1.403017
C14	C16	1.391685
C15	C20	1.491565
C15	C17	1.392592
C16	C18	1.385528
C16	H31	1.082495
C17	C19	1.384559
C17	H33	1.081805
C18	C19	1.385440
C18	H34	1.081852
C19	H35	1.081709
C23	C25	1.384533
C24	C25	1.390583
C25	H37	1.080202
C26	H40	1.089819
C26	H39	1.089346
C26	H38	1.085499
C27	H43	1.090667
C27	H41	1.090610
C27	H42	1.086845
C28	H46	1.090154
C28	H44	1.090107
C28	H45	1.086897

Solvation input


CPCM Dielectric	-0.04397662Eh
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	-1764.53476076	Eh
Nuclear Repulsion	2917.92913641	Eh
Electronic Energy	-4682.46389716	Eh
One Electron Energy	-8219.87864479	Eh
Two Electron Energy	3537.41474763	Eh
Potential Energy	-3522.67040269	Eh
Kinetic Energy	1758.13564193	Eh
Virial Ratio	2.00363972
Dispersion correction	-0.024891300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.08306	0.21373	-2.86933
y	4.42053	-2.27499	2.14554
z	-0.03391	-0.07090	-0.10480
μ [Debye]			9.11062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53476076	Eh
Final Single Point Energy	-1764.55965206
CPCM Dielectric	-0.04397662	Eh
Nuclear Repulsion	2917.92913641	Eh
Dispersion correction	-0.024891300	Eh

Report data

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