tritosulfuron_CONF8_water

Title:	tritosulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426921
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_CONF8_water
S	2.345369	0.515799	-1.507852
F	2.866355	0.574308	3.046316
F	3.402932	2.002139	1.545305
F	1.528254	0.941178	1.423506
F	-6.229101	0.056547	0.962153
F	-5.964987	-1.400113	-0.597931
F	-5.240974	-1.807981	1.385721
O	2.663983	0.151738	-2.871619
O	2.412591	1.909248	-1.117520
O	1.011056	-2.110406	-1.757923
O	-2.485763	2.753884	0.136085
N	0.770177	0.072075	-1.187911
N	-1.016916	-1.426346	-1.053229
N	-3.160066	-1.117961	-0.328924
N	-1.691992	0.709178	-0.455856
N	-3.895219	1.037465	0.290488
C	3.360288	-0.481910	-0.430412
C	3.509232	-0.272082	0.950257
C	4.071973	-1.487685	-1.067360
C	4.384467	-1.091892	1.647345
C	2.821042	0.816104	1.734584
C	4.940953	-2.295015	-0.350036
C	5.095955	-2.096204	1.006357
C	0.313230	-1.201213	-1.366919
C	-1.977610	-0.575339	-0.599771
C	-4.047957	-0.251977	0.114930
C	-2.674734	1.474534	-0.019786
C	-5.394833	-0.849293	0.472871
C	-1.197054	3.307511	-0.161801
H	3.964202	-1.650894	-2.128804
H	4.531320	-0.956680	2.708678
H	0.126711	0.794006	-0.841992
H	5.490344	-3.072346	-0.861954
H	5.773202	-2.714614	1.578630
H	-1.304579	-2.392451	-1.161689
H	-0.429195	2.883066	0.483607
H	-1.287280	4.371164	0.035046
H	-0.933174	3.152764	-1.207063

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	1.785038
S1	N12	1.667478
S1	O9	1.448647
S1	O8	1.447037
F2	C21	1.334601
F3	C21	1.334579
F4	C21	1.335558
F5	C28	1.325121
F6	C28	1.332327
F7	C28	1.332685
O10	C24	1.210982
O11	C29	1.433879
O11	C27	1.302591
N12	C24	1.364590
N12	H32	1.027080
N13	C24	1.385054
N13	C25	1.361165
N13	H35	1.013840
N14	C25	1.328909
N14	C26	1.317302
N15	C25	1.323735
N15	C27	1.319738
N16	C27	1.332998
N16	C26	1.310271
C17	C18	1.404443
C17	C19	1.387005
C18	C21	1.507622
C18	C20	1.387104
C19	C22	1.386168
C19	H30	1.079312
C20	C23	1.387704
C20	H31	1.079943
C22	C23	1.379621
C22	H33	1.080802
C23	H34	1.081014
C26	C28	1.516240
C29	H36	1.089180
C29	H38	1.089106
C29	H37	1.085471

Solvation input


CPCM Dielectric	-0.04718004Eh
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	-2073.01272318	Eh
Nuclear Repulsion	3256.78867872	Eh
Electronic Energy	-5329.80140190	Eh
One Electron Energy	-9333.72986659	Eh
Two Electron Energy	4003.92846469	Eh
Potential Energy	-4139.17347213	Eh
Kinetic Energy	2066.16074895	Eh
Virial Ratio	2.00331628
Dispersion correction	-0.020606777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82245	-22.38432	1.43813
y	0.09075	-0.98436	-0.89361
z	-8.51116	9.75114	1.23998
μ [Debye]			5.33433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01272318	Eh
Final Single Point Energy	-2073.03332995
CPCM Dielectric	-0.04718004	Eh
Nuclear Repulsion	3256.78867872	Eh
Dispersion correction	-0.020606777	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License