tribenuron_CONF35_octanol

Title:	tribenuron_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425972
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_CONF35_octanol
S	1.836911	-0.343276	-1.590900
O	2.257956	-1.342822	-2.547514
O	1.915344	1.064744	-1.938678
O	2.745817	2.741753	0.602082
O	0.463611	-2.732444	-0.599435
O	0.776791	1.713629	0.870049
O	-5.453610	0.109941	1.224591
N	0.236558	-0.569629	-1.200995
N	-1.569468	-1.760967	-0.280281
N	-2.003546	0.517496	-0.613067
N	-3.534495	-0.860418	0.492146
N	-4.002050	1.432119	0.189976
C	2.728130	-0.588019	-0.079828
C	2.779688	0.431215	0.870822
C	3.436020	-1.766853	0.092727
C	3.557495	0.246235	2.004415
C	-0.234725	-1.747300	-0.693235
C	4.192417	-1.943873	1.241064
C	4.252931	-0.939810	2.192740
C	1.975789	1.689122	0.762506
C	-2.385305	-0.658443	-0.136312
C	-2.093891	-3.047812	0.177572
C	-2.838493	1.538026	-0.419448
C	-4.295386	0.208131	0.619945
C	-2.407962	2.863687	-0.935091
C	2.105003	4.018214	0.506513
C	-5.862256	-1.159141	1.734527
H	-0.394890	0.252608	-1.180262
H	3.410441	-2.543293	-0.658412
H	3.614250	1.028101	2.750943
H	4.739061	-2.866235	1.381958
H	4.849576	-1.072037	3.085337
H	-2.093361	-3.112149	1.265143
H	-3.109009	-3.181215	-0.184007
H	-1.482175	-3.848009	-0.221467
H	-2.290069	2.823835	-2.019155
H	-3.129015	3.637510	-0.686243
H	-1.435646	3.129177	-0.518565
H	1.408902	4.047421	-0.331546
H	1.579868	4.267185	1.428456
H	2.901547	4.736975	0.338273
H	-6.839703	-0.993340	2.179465
H	-5.174999	-1.523172	2.498049
H	-5.947965	-1.901213	0.940948

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	1.771302
S1	N8	1.662646
S1	O3	1.452454
S1	O2	1.446196
O4	C26	1.431478
O4	C20	1.314044
O5	C17	1.211190
O6	C20	1.204061
O7	C27	1.427444
O7	C24	1.310237
N8	C17	1.366322
N8	H28	1.036933
N9	C22	1.463085
N9	C17	1.397232
N9	C21	1.379085
N10	C23	1.332706
N10	C21	1.325092
N11	C21	1.325289
N11	C24	1.317985
N12	C24	1.330062
N12	C23	1.317755
C13	C14	1.394716
C13	C15	1.385833
C14	C20	1.496769
C14	C16	1.387168
C15	C18	1.386416
C15	H29	1.080612
C16	C19	1.387732
C16	H30	1.082515
C18	C19	1.384735
C18	H31	1.081398
C19	H32	1.081757
C22	H33	1.089472
C22	H34	1.085818
C22	H35	1.083395
C23	C25	1.486143
C25	H36	1.091184
C25	H38	1.090586
C25	H37	1.086575
C26	H39	1.089841
C26	H40	1.089831
C26	H41	1.086004
C27	H43	1.089865
C27	H44	1.089855
C27	H42	1.086675

Solvation input


CPCM Dielectric	-0.04242546Eh
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	-1705.34327401	Eh
Nuclear Repulsion	2865.95334117	Eh
Electronic Energy	-4571.29661518	Eh
One Electron Energy	-8035.55173565	Eh
Two Electron Energy	3464.25512048	Eh
Potential Energy	-3404.53611788	Eh
Kinetic Energy	1699.19284387	Eh
Virial Ratio	2.00361962
Dispersion correction	-0.024104407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86052	8.10039	-0.76013
y	3.17223	-2.97381	0.19842
z	9.59138	-6.92948	2.66191
μ [Debye]			7.05454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34327401	Eh
Final Single Point Energy	-1705.36737841
CPCM Dielectric	-0.04242546	Eh
Nuclear Repulsion	2865.95334117	Eh
Dispersion correction	-0.024104407	Eh

Report data

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