halosulfuron_CONF8_water

Title:	halosulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426647
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF8_water
Cl	4.142114	2.355279	-1.503145
S	1.365814	-1.656640	1.163926
O	1.314565	-1.043256	2.470265
O	1.769091	-3.037824	1.044297
O	1.966337	2.901914	0.454995
O	0.460558	1.364697	1.055986
O	0.443079	-2.208349	-1.543246
O	-3.460450	0.576997	2.503112
O	-5.695408	0.698142	-1.562312
N	3.426393	-1.191176	-0.611091
N	-0.138564	-1.455428	0.516084
N	4.104943	-0.234014	-1.224524
N	-1.606955	-1.301107	-1.277367
N	-2.516363	-0.364145	0.644778
N	-3.650302	-0.314883	-1.424135
C	2.421007	-0.687289	0.122786
C	2.452197	0.695759	-0.015180
C	3.539208	0.896809	-0.876270
C	3.845830	-2.566651	-0.835111
C	1.518171	1.669099	0.560294
C	-0.379966	-1.693503	-0.813545
C	-2.633687	-0.628258	-0.644032
C	-3.524924	0.288410	1.215151
C	-4.646685	0.338827	-0.842177
C	1.121525	3.949979	0.937467
C	-4.647659	0.677048	0.505735
C	-2.301370	0.193706	3.242047
C	-5.722629	0.386160	-2.953709
H	-0.832548	-0.892763	1.031840
H	4.253568	-3.000711	0.072471
H	3.018465	-3.164388	-1.200255
H	4.621248	-2.533536	-1.591520
H	-1.752499	-1.478217	-2.262795
H	1.655070	4.874347	0.739540
H	0.167554	3.964041	0.411722
H	0.947231	3.855586	2.008580
H	-5.466225	1.209036	0.967477
H	-1.408396	0.697453	2.872955
H	-2.152701	-0.886054	3.229285
H	-2.487397	0.510617	4.264195
H	-5.702414	-0.689232	-3.126376
H	-4.896002	0.853611	-3.487492
H	-6.660425	0.789843	-3.324647

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	C18	1.698117
S2	C16	1.771171
S2	N11	1.650254
S2	O3	1.444087
S2	O4	1.443819
O5	C25	1.430009
O5	C20	1.315969
O6	C20	1.207028
O7	C21	1.214468
O8	C27	1.427026
O8	C23	1.321470
O9	C28	1.426205
O9	C24	1.321939
N10	C19	1.455350
N10	C16	1.342862
N10	N12	1.323967
N11	C21	1.372176
N11	H29	1.031606
N12	C18	1.311525
N13	C22	1.381310
N13	C21	1.369163
N13	H33	1.011741
N14	C23	1.329793
N14	C22	1.320815
N15	C24	1.326194
N15	C22	1.319193
C16	C17	1.390262
C17	C20	1.466617
C17	C18	1.401246
C19	H30	1.085525
C19	H31	1.084045
C19	H32	1.083755
C23	C26	1.383779
C24	C26	1.389698
C25	H35	1.089342
C25	H36	1.089299
C25	H34	1.085496
C26	H37	1.079939
C27	H39	1.090022
C27	H38	1.089675
C27	H40	1.086198
C28	H42	1.089379
C28	H41	1.089353
C28	H43	1.086286

Solvation input


CPCM Dielectric	-0.03991486Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08317157	Eh
Nuclear Repulsion	3259.60185453	Eh
Electronic Energy	-5477.68502610	Eh
One Electron Energy	-9530.43041621	Eh
Two Electron Energy	4052.74539011	Eh
Potential Energy	-4429.31514480	Eh
Kinetic Energy	2211.23197323	Eh
Virial Ratio	2.00309836
Dispersion correction	-0.024985496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.59638	19.55940	-2.03697
y	0.79992	0.72290	1.52283
z	2.49947	-3.28617	-0.78670
μ [Debye]			6.76671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08317157	Eh
Final Single Point Energy	-2218.10815707
CPCM Dielectric	-0.03991486	Eh
Nuclear Repulsion	3259.60185453	Eh
Dispersion correction	-0.024985496	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License