chlorsulfuron_CONF11_water

Title:	chlorsulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428260
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_CONF11_water
Cl	1.303250	-0.420288	-2.027753
S	1.629582	-1.046957	1.138233
O	1.445047	-2.319736	0.471285
O	2.009708	-1.025366	2.534435
O	0.807591	1.690763	1.885479
O	-3.375003	-2.008363	-0.992132
N	0.172258	-0.272860	0.942062
N	-1.287657	1.531321	1.057500
N	-3.463003	1.695346	0.395453
N	-2.272826	-0.294065	0.014786
N	-4.523215	-0.134488	-0.638909
C	2.777585	-0.044630	0.239620
C	2.641739	0.188549	-1.127198
C	3.858735	0.483471	0.932536
C	3.586411	0.949950	-1.793520
C	4.807301	1.235590	0.261605
C	-0.037337	1.018516	1.336401
C	4.668722	1.466607	-1.097747
C	-2.376179	0.948365	0.467129
C	-4.514963	1.105187	-0.168957
C	-3.375970	-0.784555	-0.522164
C	-5.771801	1.891306	-0.245754
C	-2.177943	-2.783412	-0.903290
H	-0.584512	-0.755684	0.439168
H	3.964662	0.311375	1.993470
H	3.478803	1.137374	-2.852511
H	5.648528	1.642074	0.804176
H	5.403460	2.056493	-1.627626
H	-6.487595	1.435216	-0.923529
H	-6.224884	1.942962	0.746533
H	-5.571069	2.914014	-0.559849
H	-2.419352	-3.746662	-1.341400
H	-1.874116	-2.930580	0.132574
H	-1.366612	-2.329338	-1.471686
H	-1.424489	2.485057	1.368037

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	1.724307
S2	C12	1.769202
S2	N7	1.661777
S2	O3	1.448737
S2	O4	1.447184
O5	C17	1.211324
O6	C23	1.428827
O6	C21	1.310945
N7	C17	1.366413
N7	H24	1.028942
N8	C17	1.379875
N8	C19	1.368669
N8	H35	1.012309
N9	C20	1.331715
N9	C19	1.320721
N10	C19	1.326246
N10	C21	1.321296
N11	C20	1.325789
N11	C21	1.323778
C12	C13	1.393204
C12	C14	1.388491
C13	C15	1.384240
C14	C16	1.384055
C14	H25	1.080009
C15	C18	1.386518
C15	H26	1.080819
C16	C18	1.385789
C16	H27	1.080405
C18	H28	1.081007
C20	C22	1.484427
C22	H30	1.092056
C22	H31	1.088522
C22	H29	1.086167
C23	H34	1.089732
C23	H33	1.089488
C23	H32	1.085389

Solvation input


CPCM Dielectric	-0.04314241Eh
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	-1897.73705225	Eh
Nuclear Repulsion	2365.60809613	Eh
Electronic Energy	-4263.34514838	Eh
One Electron Energy	-7307.38312122	Eh
Two Electron Energy	3044.03797284	Eh
Potential Energy	-3789.78433419	Eh
Kinetic Energy	1892.04728194	Eh
Virial Ratio	2.00300720
Dispersion correction	-0.018757588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69953	8.57605	-0.12348
y	4.44065	-2.88942	1.55123
z	-0.80641	-0.93594	-1.74235
μ [Debye]			5.93789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73705225	Eh
Final Single Point Energy	-1897.75580984
CPCM Dielectric	-0.04314241	Eh
Nuclear Repulsion	2365.60809613	Eh
Dispersion correction	-0.018757588	Eh

Report data

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