tribenuron_CONF45_octanol

Title:	tribenuron_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425965
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_CONF45_octanol
S	1.615324	-0.104435	-1.490949
O	1.891245	-0.937878	-2.641207
O	1.612303	1.340256	-1.642664
O	0.959432	1.384437	1.227695
O	0.523211	-2.596666	-0.400044
O	2.824721	2.608295	1.368338
O	-3.220713	2.294844	-1.190651
N	0.097945	-0.446096	-0.901094
N	-1.523063	-1.769409	0.173146
N	-3.646882	-1.114067	0.755547
N	-2.310926	0.325559	-0.513601
N	-4.496157	0.964980	0.055715
C	2.756969	-0.547709	-0.203273
C	2.994243	0.292862	0.886215
C	3.502440	-1.702488	-0.387919
C	3.994550	-0.052882	1.785931
C	-0.248637	-1.663440	-0.393856
C	4.478341	-2.044282	0.534106
C	4.723131	-1.220878	1.619970
C	2.261953	1.565118	1.161814
C	-2.517581	-0.816283	0.135047
C	-1.839795	-3.023727	0.858867
C	-4.600806	-0.188545	0.697019
C	-3.330091	1.164736	-0.537527
C	-5.889100	-0.490567	1.375857
C	0.145810	2.536452	1.460431
C	-2.012453	2.572930	-1.899586
H	-0.604311	0.307037	-0.902048
H	3.334538	-2.336222	-1.246361
H	4.197547	0.591519	2.631157
H	5.051235	-2.950554	0.392729
H	5.489250	-1.479735	2.338450
H	-0.968250	-3.665338	0.851263
H	-2.119038	-2.829764	1.891164
H	-2.657804	-3.540114	0.361759
H	-6.420355	0.422400	1.634908
H	-6.527501	-1.067187	0.701969
H	-5.730977	-1.092383	2.268449
H	0.281326	3.283357	0.678464
H	-0.880928	2.182684	1.453840
H	0.363055	2.983505	2.430560
H	-1.798535	1.806197	-2.644405
H	-1.165305	2.673605	-1.221131
H	-2.179085	3.522125	-2.401428

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	1.777063
S1	N8	1.663460
S1	O3	1.452639
S1	O2	1.447015
O4	C26	1.429435
O4	C20	1.316642
O5	C17	1.211073
O6	C20	1.203153
O7	C27	1.428220
O7	C24	1.309839
N8	C17	1.363575
N8	H28	1.029744
N9	C22	1.464188
N9	C17	1.398886
N9	C21	1.378030
N10	C23	1.330409
N10	C21	1.322504
N11	C21	1.329381
N11	C24	1.320412
N12	C23	1.323949
N12	C24	1.323461
C13	C14	1.396368
C13	C15	1.386844
C14	C20	1.493599
C14	C16	1.389116
C15	C18	1.385401
C15	H29	1.080154
C16	C19	1.386574
C16	H30	1.082066
C18	C19	1.384564
C18	H31	1.081445
C19	H32	1.081739
C22	H35	1.087617
C22	H34	1.086847
C22	H33	1.082272
C23	C25	1.487192
C25	H37	1.092782
C25	H38	1.088074
C25	H36	1.087588
C26	H41	1.090047
C26	H39	1.089818
C26	H40	1.085995
C27	H42	1.090136
C27	H43	1.089998
C27	H44	1.086546

Solvation input


CPCM Dielectric	-0.04456293Eh
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	-1705.34086501	Eh
Nuclear Repulsion	2907.56605579	Eh
Electronic Energy	-4612.90692079	Eh
One Electron Energy	-8116.65149692	Eh
Two Electron Energy	3503.74457612	Eh
Potential Energy	-3404.53827343	Eh
Kinetic Energy	1699.19740843	Eh
Virial Ratio	2.00361550
Dispersion correction	-0.025957392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59566	10.11953	-1.47613
y	-0.61353	-0.19166	-0.80519
z	9.11993	-7.00241	2.11751
μ [Debye]			6.87280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34086501	Eh
Final Single Point Energy	-1705.3668224
CPCM Dielectric	-0.04456293	Eh
Nuclear Repulsion	2907.56605579	Eh
Dispersion correction	-0.025957392	Eh

Report data

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