triasulfuron_CONF36_octanol

Title:	triasulfuron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428802
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_CONF36_octanol
Cl	-1.205903	-3.789563	-0.617225
S	-1.581640	0.584671	1.840768
O	-1.132644	-0.692352	-0.727735
O	-2.049345	1.537486	2.825302
O	-1.468768	-0.816160	2.198862
O	-0.498489	3.131551	0.746240
O	3.103078	-2.019519	0.582319
N	-0.035172	0.994537	1.365110
N	1.496623	2.260780	0.153788
N	3.458045	1.653785	-0.838978
N	2.254015	0.082080	0.424471
N	4.261708	-0.546669	-0.619074
C	-2.556450	0.778209	0.385145
C	-2.235994	0.062472	-0.778042
C	-3.652366	1.627841	0.431569
C	-3.052996	0.219707	-1.893959
C	-4.458563	1.771383	-0.683265
C	-4.151398	1.064280	-1.835425
C	-0.684095	-1.416895	-1.859805
C	0.257185	2.187058	0.765738
C	-1.404080	-2.728467	-2.049937
C	2.430961	1.291815	-0.087391
C	4.347707	0.694253	-1.078159
C	3.196998	-0.795967	0.126762
C	5.536174	1.048302	-1.899144
C	1.982997	-2.371696	1.398341
H	-3.876067	2.179154	1.334166
H	-2.851543	-0.305784	-2.816907
H	0.636801	0.224744	1.253098
H	-5.314486	2.430772	-0.650617
H	-4.773435	1.169433	-2.714603
H	-0.768760	-0.825089	-2.776395
H	0.377576	-1.592678	-1.688681
H	1.697496	3.160607	-0.266055
H	-0.978073	-3.243854	-2.909476
H	-2.473113	-2.607404	-2.215736
H	6.318186	1.452025	-1.251145
H	5.942103	0.172464	-2.400343
H	5.292980	1.813810	-2.633073
H	2.125823	-3.418401	1.652870
H	1.953609	-1.780228	2.313650
H	1.042769	-2.262887	0.857808

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	1.793840
S2	C13	1.762541
S2	N8	1.669073
S2	O5	1.450275
S2	O4	1.447726
O3	C19	1.416948
O3	C14	1.337786
O6	C20	1.209748
O7	C26	1.429861
O7	C24	1.308982
N8	C20	1.366318
N8	H29	1.027947
N9	C20	1.384241
N9	C22	1.367497
N9	H34	1.013068
N10	C23	1.330191
N10	C22	1.323181
N11	C22	1.325433
N11	C24	1.322427
N12	C23	1.325912
N12	C24	1.323642
C13	C14	1.402846
C13	C15	1.387466
C14	C16	1.391936
C15	C17	1.383262
C15	H27	1.081050
C16	C18	1.386801
C16	H28	1.080998
C17	C18	1.386296
C17	H30	1.080955
C18	H31	1.082100
C19	C21	1.508227
C19	H32	1.094322
C19	H33	1.089646
C21	H35	1.088996
C21	H36	1.088567
C23	C25	1.487219
C25	H37	1.092903
C25	H39	1.088025
C25	H38	1.087691
C26	H41	1.090178
C26	H42	1.089974
C26	H40	1.086635

Solvation input


CPCM Dielectric	-0.05324513Eh
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	-2051.61178315	Eh
Nuclear Repulsion	2909.59542890	Eh
Electronic Energy	-4961.20721205	Eh
One Electron Energy	-8601.98295366	Eh
Two Electron Energy	3640.77574161	Eh
Potential Energy	-4096.80961405	Eh
Kinetic Energy	2045.19783090	Eh
Virial Ratio	2.00313610
Dispersion correction	-0.025172889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29329	-5.52575	0.76754
y	1.79855	-2.21819	-0.41965
z	-13.47404	9.45156	-4.02248
μ [Debye]			10.46331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61178315	Eh
Final Single Point Energy	-2051.63695604
CPCM Dielectric	-0.05324513	Eh
Nuclear Repulsion	2909.5954289	Eh
Dispersion correction	-0.025172889	Eh

Report data

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