tribenuron_CONF15_octanol

Title:	tribenuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425980
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF15_octanol
S	1.543434	-0.033540	1.595890
O	1.509106	1.417854	1.645282
O	1.880222	-0.785880	2.784987
O	2.534234	2.487755	-1.403527
O	0.463783	-2.645342	0.874466
O	0.658951	1.274114	-1.309368
O	-3.143093	2.417070	0.378972
N	0.017377	-0.450683	1.086545
N	-1.613831	-1.935970	0.268749
N	-3.624573	-1.356125	-0.678781
N	-2.323209	0.296147	0.344085
N	-4.389025	0.866757	-0.615397
C	2.643711	-0.524365	0.293254
C	2.758164	0.238076	-0.870309
C	3.464992	-1.618117	0.515879
C	3.712436	-0.124107	-1.811228
C	-0.322325	-1.730981	0.759168
C	4.399225	-1.977435	-0.443299
C	4.520272	-1.233218	-1.604244
C	1.852822	1.382183	-1.195040
C	-2.543015	-0.960661	-0.030145
C	-1.969089	-3.316653	-0.064238
C	-4.516125	-0.406741	-0.951876
C	-3.271753	1.160318	0.032376
C	-5.726983	-0.810995	-1.715597
C	1.797683	3.651183	-1.794516
C	-1.970162	2.826367	1.084410
H	-0.671236	0.300189	0.932780
H	3.390736	-2.188259	1.430617
H	3.818475	0.453494	-2.720155
H	5.034901	-2.835556	-0.273412
H	5.251244	-1.507662	-2.352930
H	-1.905445	-3.492515	-1.136890
H	-1.292237	-3.992704	0.443091
H	-2.979688	-3.528610	0.268869
H	-6.533025	-0.092402	-1.589114
H	-5.483801	-0.859217	-2.779825
H	-6.065330	-1.801605	-1.417240
H	1.269491	3.489744	-2.733978
H	1.087895	3.945877	-1.021529
H	2.534593	4.438324	-1.924828
H	-2.114929	3.880533	1.304854
H	-1.078864	2.709367	0.468417
H	-1.850352	2.278356	2.018993

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	1.774367
S1	N8	1.662014
S1	O2	1.452640
S1	O3	1.446856
O4	C26	1.431413
O4	C20	1.315325
O5	C17	1.211328
O6	C20	1.204192
O7	C27	1.428613
O7	C24	1.310003
N8	C17	1.364455
N8	H28	1.030359
N9	C22	1.464027
N9	C17	1.396610
N9	C21	1.379836
N10	C23	1.330705
N10	C21	1.321699
N11	C21	1.329635
N11	C24	1.320488
N12	C24	1.324419
N12	C23	1.323318
C13	C14	1.395813
C13	C15	1.385770
C14	C20	1.494682
C14	C16	1.388215
C15	C18	1.386334
C15	H29	1.080427
C16	C19	1.387649
C16	H30	1.082135
C18	C19	1.384307
C18	H31	1.081350
C19	H32	1.081744
C22	H33	1.088834
C22	H35	1.084987
C22	H34	1.082846
C23	C25	1.487571
C25	H37	1.092723
C25	H38	1.088487
C25	H36	1.087234
C26	H40	1.090024
C26	H39	1.089788
C26	H41	1.086098
C27	H44	1.090007
C27	H43	1.089747
C27	H42	1.086655

Solvation input


CPCM Dielectric	-0.04104989Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1705.34264496	Eh
Nuclear Repulsion	2890.47761750	Eh
Electronic Energy	-4595.82026247	Eh
One Electron Energy	-8084.22933353	Eh
Two Electron Energy	3488.40907107	Eh
Potential Energy	-3404.52850572	Eh
Kinetic Energy	1699.18586076	Eh
Virial Ratio	2.00362337
Dispersion correction	-0.024665591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97419	7.17885	0.20466
y	1.60727	-1.34685	0.26042
z	-10.37966	7.97212	-2.40754
μ [Debye]			6.17712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34264496	Eh
Final Single Point Energy	-1705.36731055
CPCM Dielectric	-0.04104989	Eh
Nuclear Repulsion	2890.4776175	Eh
Dispersion correction	-0.024665591	Eh

Report data

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