chlorsulfuron_CONF3_water

Title:	chlorsulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428254
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF3_water
Cl	0.941679	-0.135071	2.049190
S	1.766424	-1.278164	-0.877377
O	2.353152	-1.467483	-2.186378
O	1.505717	-2.431662	-0.040621
O	1.025760	1.280873	-2.157067
O	-3.354590	-1.855448	1.075929
N	0.281393	-0.545262	-1.031719
N	-1.115665	1.268084	-1.439649
N	-3.258219	1.647635	-0.760526
N	-2.186192	-0.359326	-0.175343
N	-4.391503	0.036914	0.529540
C	2.744808	-0.090596	-0.002582
C	2.388823	0.373852	1.262116
C	3.910749	0.361695	-0.606233
C	3.193374	1.293786	1.911670
C	4.721239	1.270642	0.051934
C	0.132521	0.697887	-1.583356
C	4.359408	1.736254	1.306021
C	-2.222639	0.827739	-0.765212
C	-4.323100	1.204719	-0.095105
C	-3.295097	-0.700864	0.457625
C	-5.502953	2.102577	-0.026471
C	-2.214948	-2.716959	1.047952
H	-0.513994	-0.931980	-0.504898
H	4.189294	0.010704	-1.588972
H	2.910433	1.663354	2.887286
H	5.628196	1.618073	-0.421485
H	4.982684	2.453091	1.822122
H	-6.402376	1.559029	0.248737
H	-5.324797	2.868295	0.731963
H	-5.659144	2.616905	-0.972446
H	-1.951970	-2.999132	0.029075
H	-2.505841	-3.605887	1.598874
H	-1.358176	-2.259898	1.542885
H	-1.205202	2.181299	-1.867153

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	C13	1.724156
S2	C12	1.769977
S2	N7	1.663215
S2	O4	1.448684
S2	O3	1.446919
O5	C17	1.211154
O6	C23	1.428904
O6	C21	1.311070
N7	C17	1.368169
N7	H24	1.029433
N8	C17	1.379763
N8	C19	1.369000
N8	H35	1.012294
N9	C20	1.331515
N9	C19	1.320862
N10	C19	1.326046
N10	C21	1.321729
N11	C20	1.326133
N11	C21	1.323478
C12	C13	1.393520
C12	C14	1.388661
C13	C15	1.384016
C14	C16	1.384291
C14	H25	1.080073
C15	C18	1.386443
C15	H26	1.080955
C16	C18	1.385803
C16	H27	1.080465
C18	H28	1.081059
C20	C22	1.484221
C22	H30	1.092376
C22	H31	1.088025
C22	H29	1.086345
C23	H34	1.089918
C23	H32	1.089445
C23	H33	1.085508

Solvation input


CPCM Dielectric	-0.04315721Eh
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	-1897.73654458	Eh
Nuclear Repulsion	2381.47321463	Eh
Electronic Energy	-4279.20975921	Eh
One Electron Energy	-7339.03949622	Eh
Two Electron Energy	3059.82973701	Eh
Potential Energy	-3789.78158477	Eh
Kinetic Energy	1892.04504019	Eh
Virial Ratio	2.00300812
Dispersion correction	-0.019214179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24227	7.86662	-0.37564
y	5.21367	-3.28434	1.92933
z	0.76835	0.82377	1.59212
μ [Debye]			6.42941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73654458	Eh
Final Single Point Energy	-1897.75575876
CPCM Dielectric	-0.04315721	Eh
Nuclear Repulsion	2381.47321463	Eh
Dispersion correction	-0.019214179	Eh

Report data

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