tritosulfuron_CONF18_octanol

Title:	tritosulfuron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426954
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF18_octanol
S	2.462859	0.004270	1.639663
F	1.123378	0.117645	-1.846138
F	1.822912	1.804126	-0.704482
F	2.523968	1.498670	-2.698883
F	-5.715304	-1.617171	0.017415
F	-6.219037	0.411807	-0.499467
F	-5.206592	-0.845926	-1.925152
O	2.552285	1.427096	1.889780
O	2.754552	-0.914377	2.719045
O	1.181313	-2.450609	0.667865
O	-2.428077	2.700190	1.058683
N	0.900943	-0.245416	1.118029
N	-0.869754	-1.566552	0.366815
N	-3.030931	-1.031548	-0.104286
N	-1.584826	0.611804	0.742186
N	-3.817448	1.160585	0.258004
C	3.479959	-0.462827	0.242717
C	3.337570	0.008108	-1.072050
C	4.518216	-1.323845	0.565736
C	4.252686	-0.417736	-2.024804
C	2.201928	0.865429	-1.570222
C	5.427456	-1.726198	-0.399763
C	5.293747	-1.272440	-1.695588
C	0.463448	-1.480788	0.726256
C	-1.848468	-0.622731	0.339554
C	-3.948478	-0.088611	-0.111502
C	-2.592115	1.464548	0.684112
C	-5.300128	-0.532208	-0.632801
C	-1.148023	3.121534	1.541192
H	4.629173	-1.696886	1.572885
H	4.164595	-0.088795	-3.049868
H	0.239642	0.537787	1.165668
H	6.229174	-2.399170	-0.129190
H	5.990191	-1.582510	-2.462221
H	-1.151407	-2.489885	0.055503
H	-1.259098	4.176582	1.773634
H	-0.377258	2.997893	0.781398
H	-0.869212	2.579877	2.444728

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	C17	1.790008
S1	N12	1.665541
S1	O8	1.447408
S1	O9	1.447088
F2	C21	1.341112
F3	C21	1.332033
F4	C21	1.333634
F5	C28	1.331276
F6	C28	1.324136
F7	C28	1.333169
O10	C24	1.208012
O11	C29	1.431392
O11	C27	1.301546
N12	C24	1.367857
N12	H32	1.026156
N13	C24	1.383467
N13	C25	1.359935
N13	H35	1.014292
N14	C25	1.327533
N14	C26	1.315703
N15	C25	1.325027
N15	C27	1.321051
N16	C27	1.332442
N16	C26	1.309272
C17	C18	1.403804
C17	C19	1.386965
C18	C21	1.507600
C18	C20	1.387992
C19	C22	1.385927
C19	H30	1.079732
C20	C23	1.386618
C20	H31	1.080147
C22	C23	1.379470
C22	H33	1.081135
C23	H34	1.081159
C26	C28	1.515087
C29	H38	1.089727
C29	H37	1.089336
C29	H36	1.086045

Solvation input


CPCM Dielectric	-0.03981714Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01492879	Eh
Nuclear Repulsion	3295.85092724	Eh
Electronic Energy	-5368.86585602	Eh
One Electron Energy	-9411.92225202	Eh
Two Electron Energy	4043.05639600	Eh
Potential Energy	-4139.20234627	Eh
Kinetic Energy	2066.18741749	Eh
Virial Ratio	2.00330440
Dispersion correction	-0.021335185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.31621	-25.60303	1.71318
y	0.67385	-0.55700	0.11685
z	9.15279	-10.34549	-1.19270
μ [Debye]			5.31422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01492879	Eh
Final Single Point Energy	-2073.03626397
CPCM Dielectric	-0.03981714	Eh
Nuclear Repulsion	3295.85092724	Eh
Dispersion correction	-0.021335185	Eh

Report data

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