tritosulfuron_CONF24_water

Title:	tritosulfuron_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426928
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_CONF24_water
S	2.038682	0.338655	1.479604
F	1.195363	1.064180	-1.356918
F	2.860976	2.434332	-1.298238
F	2.563522	1.157569	-2.991665
F	-3.367497	2.506292	-0.993312
F	-4.307076	2.344635	0.937620
F	-2.167641	2.502018	0.793816
O	1.847510	1.762334	1.300116
O	2.402021	-0.158324	2.789133
O	1.254912	-2.488062	1.232022
O	-5.251413	-2.081424	-0.629904
N	0.578346	-0.334157	1.027741
N	-0.869817	-2.114002	0.590498
N	-2.000123	-0.089903	0.394617
N	-3.056353	-2.148032	-0.029098
N	-4.271078	-0.136295	-0.208385
C	3.240260	-0.280416	0.310974
C	3.361397	0.157995	-1.017179
C	4.130889	-1.211178	0.825807
C	4.392625	-0.359683	-1.787698
C	2.487520	1.204629	-1.659423
C	5.154258	-1.713846	0.038027
C	5.284311	-1.287040	-1.268229
C	0.386247	-1.683188	0.977287
C	-2.005134	-1.417339	0.309094
C	-3.164349	0.468283	0.132619
C	-4.155455	-1.466202	-0.283048
C	-3.245164	1.979071	0.225037
C	-5.253827	-3.509229	-0.728258
H	4.042322	-1.549773	1.846804
H	4.521912	-0.039937	-2.811277
H	-0.196208	0.299913	0.800364
H	5.843051	-2.434573	0.455803
H	6.080477	-1.666777	-1.893396
H	-0.954152	-3.122359	0.527702
H	-4.552068	-3.853761	-1.486265
H	-6.264224	-3.777251	-1.021040
H	-5.018714	-3.970779	0.229461

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	1.786823
S1	N12	1.670161
S1	O8	1.447627
S1	O9	1.447021
F2	C21	1.334505
F3	C21	1.334951
F4	C21	1.335238
F5	C28	1.333155
F6	C28	1.330063
F7	C28	1.325911
O10	C24	1.211318
O11	C29	1.431191
O11	C27	1.303814
N12	C24	1.363573
N12	H32	1.026489
N13	C24	1.383077
N13	C25	1.361423
N13	H35	1.013824
N14	C25	1.330198
N14	C26	1.317436
N15	C25	1.324140
N15	C27	1.318108
N16	C27	1.337010
N16	C26	1.306387
C17	C18	1.403876
C17	C19	1.387296
C18	C21	1.507177
C18	C20	1.387487
C19	C22	1.385841
C19	H30	1.079317
C20	C23	1.387423
C20	H31	1.080123
C22	C23	1.380356
C22	H33	1.080935
C23	H34	1.081163
C26	C28	1.515768
C29	H36	1.088918
C29	H38	1.088821
C29	H37	1.085569

Solvation input


CPCM Dielectric	-0.04916789Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01173652	Eh
Nuclear Repulsion	3278.63959701	Eh
Electronic Energy	-5351.65133353	Eh
One Electron Energy	-9378.83488522	Eh
Two Electron Energy	4027.18355170	Eh
Potential Energy	-4139.17430484	Eh
Kinetic Energy	2066.16256832	Eh
Virial Ratio	2.00331492
Dispersion correction	-0.019469036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13373	-6.23743	-0.10370
y	-30.04049	26.24848	-3.79200
z	1.41610	-3.44974	-2.03364
μ [Debye]			10.94029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01173652	Eh
Final Single Point Energy	-2073.03120555
CPCM Dielectric	-0.04916789	Eh
Nuclear Repulsion	3278.63959701	Eh
Dispersion correction	-0.019469036	Eh

Report data

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