tribenuron_CONF47_octanol

Title:	tribenuron_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425963
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_CONF47_octanol
S	1.785997	-0.332140	-1.541685
O	2.009891	-1.364400	-2.531100
O	1.896069	1.065859	-1.920915
O	1.239579	1.650864	0.894864
O	0.453898	-2.600343	-0.268073
O	3.164185	2.772658	0.687640
O	-5.686601	0.192569	0.836999
N	0.241685	-0.462625	-0.942816
N	-1.541642	-1.569200	0.113273
N	-2.049351	0.610307	-0.595685
N	-3.638721	-0.722495	0.483358
N	-4.201039	1.454792	-0.226262
C	2.881821	-0.624475	-0.175633
C	3.190419	0.395371	0.726897
C	3.528722	-1.849397	-0.117309
C	4.164256	0.160787	1.688163
C	-0.229826	-1.605969	-0.369690
C	4.476360	-2.076231	0.868974
C	4.793878	-1.072716	1.768524
C	2.543781	1.743120	0.738201
C	-2.427129	-0.521134	-0.009050
C	-2.033146	-2.778918	0.774463
C	-2.970109	1.565666	-0.691126
C	-4.470713	0.294043	0.357949
C	-2.579954	2.842162	-1.346691
C	0.484049	2.864578	0.897308
C	-6.068727	-1.013029	1.499344
H	-0.387637	0.358397	-0.993743
H	3.311702	-2.624981	-0.837413
H	4.423340	0.943684	2.389049
H	4.972476	-3.035776	0.920366
H	5.541103	-1.242619	2.532103
H	-1.206762	-3.457560	0.940158
H	-2.472992	-2.528632	1.735064
H	-2.780694	-3.279681	0.162272
H	-2.532360	3.641759	-0.605060
H	-1.611432	2.761129	-1.833438
H	-3.329155	3.135302	-2.081771
H	0.570583	3.383695	-0.057302
H	-0.547748	2.571240	1.064469
H	0.801450	3.527838	1.702042
H	-5.450404	-1.200499	2.376969
H	-6.016852	-1.871497	0.830001
H	-7.098682	-0.860704	1.810602

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	1.775497
S1	N8	1.661496
S1	O3	1.452698
S1	O2	1.447284
O4	C26	1.429662
O4	C20	1.316813
O5	C17	1.211026
O6	C20	1.203082
O7	C27	1.427651
O7	C24	1.310790
N8	C17	1.363096
N8	H28	1.035720
N9	C22	1.463614
N9	C17	1.398380
N9	C21	1.377495
N10	C23	1.330269
N10	C21	1.329291
N11	C21	1.323241
N11	C24	1.319579
N12	C24	1.327164
N12	C23	1.320447
C13	C14	1.396381
C13	C15	1.386476
C14	C20	1.494890
C14	C16	1.388316
C15	C18	1.386444
C15	H29	1.080360
C16	C19	1.387232
C16	H30	1.082263
C18	C19	1.384576
C18	H31	1.081434
C19	H32	1.081788
C22	H35	1.088287
C22	H34	1.085754
C22	H33	1.082091
C23	C25	1.487087
C25	H36	1.091621
C25	H38	1.089760
C25	H37	1.086979
C26	H41	1.090071
C26	H39	1.090069
C26	H40	1.085631
C27	H42	1.089814
C27	H43	1.089807
C27	H44	1.086688

Solvation input


CPCM Dielectric	-0.04588773Eh
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	-1705.34279245	Eh
Nuclear Repulsion	2869.20410951	Eh
Electronic Energy	-4574.54690197	Eh
One Electron Energy	-8040.47396771	Eh
Two Electron Energy	3465.92706574	Eh
Potential Energy	-3404.54100367	Eh
Kinetic Energy	1699.19821122	Eh
Virial Ratio	2.00361617
Dispersion correction	-0.025030984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99948	10.73677	-2.26271
y	0.75527	-1.54834	-0.79306
z	9.96680	-7.08925	2.87755
μ [Debye]			9.52042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34279245	Eh
Final Single Point Energy	-1705.36782344
CPCM Dielectric	-0.04588773	Eh
Nuclear Repulsion	2869.20410951	Eh
Dispersion correction	-0.025030984	Eh

Report data

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