triasulfuron_CONF25_octanol

Title:	triasulfuron_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428809
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF25_octanol
Cl	0.441579	-2.999579	3.326559
S	-1.501471	2.147161	-0.319046
O	-1.551701	-0.342795	1.215045
O	-1.852353	3.155332	-1.296833
O	-1.092683	2.560234	1.009003
O	-1.091284	0.688936	-2.874363
O	3.595457	0.589315	1.339932
N	-0.194916	1.272666	-0.871750
N	0.958312	-0.095078	-2.359740
N	2.982079	-1.121129	-2.172121
N	2.227536	0.292369	-0.452874
N	4.315814	-0.768272	-0.267901
C	-2.818288	0.979727	-0.237525
C	-2.702292	-0.168792	0.559187
C	-3.976395	1.236513	-0.958077
C	-3.772329	-1.057384	0.604747
C	-5.038487	0.351636	-0.894791
C	-4.925621	-0.790262	-0.116664
C	-1.330094	-1.558987	1.916124
C	-0.178833	0.640259	-2.080810
C	0.082869	-1.481010	2.446151
C	2.090528	-0.309719	-1.625705
C	4.078638	-1.322646	-1.449203
C	3.360976	0.031554	0.178015
C	5.098543	-2.259047	-1.990882
C	2.643739	1.512651	1.873866
H	-4.053251	2.123021	-1.571962
H	-3.721323	-1.958680	1.199947
H	0.605366	1.162051	-0.239079
H	-5.941317	0.551424	-1.454696
H	-5.746632	-1.493647	-0.065908
H	-2.041172	-1.665866	2.739790
H	-1.437654	-2.414056	1.243035
H	0.931474	-0.566510	-3.256112
H	0.205057	-0.655734	3.144906
H	0.806647	-1.385658	1.639049
H	5.046963	-2.313077	-3.075835
H	6.100741	-1.969590	-1.682290
H	4.911976	-3.261731	-1.598789
H	3.056061	1.838882	2.824768
H	2.519283	2.377670	1.222396
H	1.676006	1.041808	2.047031

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.791603
S2	C13	1.761691
S2	N8	1.666526
S2	O5	1.449638
S2	O4	1.447617
O3	C19	1.421177
O3	C14	1.335772
O6	C20	1.210232
O7	C26	1.429476
O7	C24	1.310011
N8	C20	1.364560
N8	H29	1.026138
N9	C20	1.382614
N9	C22	1.366306
N9	H34	1.013139
N10	C23	1.328782
N10	C22	1.323563
N11	C22	1.325448
N11	C24	1.323152
N12	C23	1.326295
N12	C24	1.322981
C13	C14	1.402605
C13	C15	1.387929
C14	C16	1.391636
C15	C17	1.383854
C15	H27	1.081045
C16	C18	1.386315
C16	H28	1.081295
C17	C18	1.386417
C17	H30	1.080977
C18	H31	1.082306
C19	C21	1.511117
C19	H33	1.093509
C19	H32	1.093380
C21	H36	1.088283
C21	H35	1.088241
C23	C25	1.486765
C25	H39	1.092666
C25	H38	1.087849
C25	H37	1.087521
C26	H42	1.090040
C26	H41	1.090028
C26	H40	1.086578

Solvation input


CPCM Dielectric	-0.04920591Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61336458	Eh
Nuclear Repulsion	2860.29881691	Eh
Electronic Energy	-4911.91218150	Eh
One Electron Energy	-8502.39911632	Eh
Two Electron Energy	3590.48693482	Eh
Potential Energy	-4096.81530343	Eh
Kinetic Energy	2045.20193884	Eh
Virial Ratio	2.00313486
Dispersion correction	-0.023871230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.42197	-2.34468	0.07728
y	-4.13472	1.78037	-2.35435
z	-1.37043	1.96474	0.59431
μ [Debye]			6.17513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61336458	Eh
Final Single Point Energy	-2051.63723581
CPCM Dielectric	-0.04920591	Eh
Nuclear Repulsion	2860.29881691	Eh
Dispersion correction	-0.023871230	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License