tritosulfuron_CONF17_octanol

Title:	tritosulfuron_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426955
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_CONF17_octanol
S	2.456672	0.074376	1.625626
F	2.318350	1.097372	-2.863921
F	1.010721	-0.159649	-1.727149
F	1.762032	1.675861	-0.883216
F	-5.790975	0.389162	-1.466084
F	-5.406143	-1.675673	-0.995943
F	-6.138966	-0.341594	0.528506
O	2.515110	1.513791	1.763351
O	2.789294	-0.756283	2.761825
O	1.151913	-2.477327	0.882412
O	-2.296702	2.772789	0.780896
N	0.893896	-0.239194	1.156729
N	-0.883958	-1.585171	0.483088
N	-3.038439	-1.031613	-0.030151
N	-1.530500	0.636630	0.645990
N	-3.741496	1.214551	0.122907
C	3.470351	-0.466821	0.251939
C	3.279118	-0.131269	-1.099177
C	4.568619	-1.223843	0.632423
C	4.203634	-0.589053	-2.027270
C	2.093089	0.627590	-1.636946
C	5.489229	-1.655319	-0.310165
C	5.304483	-1.339627	-1.640348
C	0.449206	-1.495677	0.854662
C	-1.836276	-0.620482	0.367446
C	-3.919578	-0.061995	-0.124453
C	-2.508887	1.516767	0.515670
C	-5.331644	-0.437292	-0.529968
C	-1.002009	3.181952	1.235943
H	4.719156	-1.488207	1.668996
H	4.078021	-0.365686	-3.076793
H	0.233954	0.547621	1.104213
H	6.340511	-2.241805	0.007085
H	6.009065	-1.675066	-2.388985
H	-1.187390	-2.524944	0.252442
H	-0.729663	2.676443	2.162236
H	-1.083262	4.249215	1.419360
H	-0.243201	3.003458	0.475733

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	1.790937
S1	N12	1.661463
S1	O8	1.447169
S1	O9	1.446230
F2	C21	1.333006
F3	C21	1.341418
F4	C21	1.332884
F5	C28	1.330535
F6	C28	1.325243
F7	C28	1.334651
O10	C24	1.207561
O11	C29	1.432031
O11	C27	1.301137
N12	C24	1.366654
N12	H32	1.028280
N13	C24	1.386868
N13	C25	1.360481
N13	H35	1.014121
N14	C25	1.331281
N14	C26	1.313567
N15	C25	1.323411
N15	C27	1.322447
N16	C27	1.328504
N16	C26	1.312429
C17	C18	1.405233
C17	C19	1.387099
C18	C21	1.507225
C18	C20	1.387679
C19	C22	1.386422
C19	H30	1.080293
C20	C23	1.387422
C20	H31	1.080356
C22	C23	1.379558
C22	H33	1.081339
C23	H34	1.081394
C26	C28	1.516318
C29	H36	1.089830
C29	H38	1.088838
C29	H37	1.085953

Solvation input


CPCM Dielectric	-0.03965082Eh
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	-2073.01471660	Eh
Nuclear Repulsion	3307.40638577	Eh
Electronic Energy	-5380.42110237	Eh
One Electron Energy	-9434.97926714	Eh
Two Electron Energy	4054.55816477	Eh
Potential Energy	-4139.19380400	Eh
Kinetic Energy	2066.17908740	Eh
Virial Ratio	2.00330834
Dispersion correction	-0.021722801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.39869	-26.54556	1.85312
y	1.18258	-1.21873	-0.03616
z	8.42396	-9.76383	-1.33987
μ [Debye]			5.81323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.0147166	Eh
Final Single Point Energy	-2073.0364394
CPCM Dielectric	-0.03965082	Eh
Nuclear Repulsion	3307.40638577	Eh
Dispersion correction	-0.021722801	Eh

Report data

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