chlorsulfuron_CONF15_water

Title:	chlorsulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428256
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_CONF15_water
Cl	1.125859	2.198062	0.892586
S	1.736591	0.351616	-1.695157
O	1.345373	1.657207	-2.185952
O	2.272775	-0.621516	-2.623390
O	1.326289	-2.140232	-0.178790
O	-5.288777	-1.724455	1.292696
N	0.360246	-0.250716	-0.985770
N	-0.868196	-1.801711	0.229731
N	-2.183231	0.010946	-0.400245
N	-3.070051	-1.809594	0.795037
N	-4.460523	-0.014806	0.147876
C	2.879595	0.522059	-0.354914
C	2.618793	1.351732	0.733355
C	4.083292	-0.165209	-0.434770
C	3.563366	1.491357	1.735494
C	5.029592	-0.016746	0.564390
C	0.347212	-1.438718	-0.312323
C	4.768031	0.811015	1.644622
C	-2.078441	-1.163540	0.197758
C	-3.405116	0.551368	-0.400466
C	-4.230023	-1.187769	0.736554
C	-3.553609	1.875179	-1.054261
C	-5.158637	-2.966958	1.985782
H	-0.512769	0.300046	-1.012740
H	4.286737	-0.815017	-1.273064
H	3.359449	2.129919	2.583395
H	5.966023	-0.551469	0.497158
H	5.501641	0.930266	2.429625
H	-4.597096	2.163290	-1.136565
H	-3.030029	2.632538	-0.468565
H	-3.100694	1.867059	-2.044807
H	-6.153071	-3.199980	2.353978
H	-4.473337	-2.881448	2.827503
H	-4.824276	-3.761886	1.321378
H	-0.857426	-2.690036	0.715004

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	1.723508
S2	C12	1.769678
S2	N7	1.661433
S2	O3	1.448620
S2	O4	1.447790
O5	C17	1.211835
O6	C23	1.428677
O6	C21	1.310834
N7	C17	1.365668
N7	H24	1.032580
N8	C17	1.379421
N8	C19	1.368568
N8	H35	1.012288
N9	C20	1.336061
N9	C19	1.322122
N10	C19	1.325677
N10	C21	1.317430
N11	C21	1.332484
N11	C20	1.317238
C12	C13	1.393092
C12	C14	1.388381
C13	C15	1.384195
C14	C16	1.384141
C14	H25	1.079989
C15	C18	1.386485
C15	H26	1.080870
C16	C18	1.385822
C16	H27	1.080441
C18	H28	1.081034
C20	C22	1.483905
C22	H30	1.091223
C22	H31	1.089210
C22	H29	1.085655
C23	H33	1.088780
C23	H34	1.088642
C23	H32	1.085710

Solvation input


CPCM Dielectric	-0.04503321Eh
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	-1897.73779524	Eh
Nuclear Repulsion	2327.88963770	Eh
Electronic Energy	-4225.62743294	Eh
One Electron Energy	-7232.44899643	Eh
Two Electron Energy	3006.82156348	Eh
Potential Energy	-3789.78695831	Eh
Kinetic Energy	1892.04916306	Eh
Virial Ratio	2.00300660
Dispersion correction	-0.017434678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44765	8.87331	-0.57433
y	-6.15447	5.63377	-0.52070
z	5.65312	-2.76967	2.88345
μ [Debye]			7.58942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73779524	Eh
Final Single Point Energy	-1897.75522992
CPCM Dielectric	-0.04503321	Eh
Nuclear Repulsion	2327.8896377	Eh
Dispersion correction	-0.017434678	Eh

Report data

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