chlorsulfuron_CONF6_octanol

Title:	chlorsulfuron_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428266
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_CONF6_octanol
Cl	1.043938	-0.008572	-2.060090
S	1.742830	-1.316810	0.833502
O	1.498549	-2.409092	-0.085020
O	2.285961	-1.588621	2.145256
O	0.954989	1.177880	2.241819
O	-3.339843	-1.835238	-1.224437
N	0.261292	-0.575649	0.976481
N	-1.165568	1.191059	1.461332
N	-3.271703	1.617142	0.701543
N	-2.199330	-0.383307	0.100381
N	-4.366095	0.064626	-0.686120
C	2.758981	-0.085707	0.065425
C	2.460830	0.445884	-1.187604
C	3.898343	0.327934	0.742486
C	3.299109	1.391577	-1.753084
C	4.741672	1.264128	0.169257
C	0.086050	0.623378	1.610749
C	4.439270	1.794156	-1.074773
C	-2.245649	0.786193	0.725955
C	-4.310482	1.211426	-0.025572
C	-3.286406	-0.694744	-0.583981
C	-5.489417	2.114922	-0.084679
C	-2.225195	-2.725259	-1.151266
H	-0.527150	-0.954164	0.435011
H	4.129710	-0.076260	1.717347
H	3.062720	1.811853	-2.720799
H	5.628508	1.581011	0.699696
H	5.089505	2.531060	-1.526276
H	-6.207887	1.780184	-0.828068
H	-5.983175	2.141112	0.888707
H	-5.179348	3.134519	-0.311944
H	-2.515329	-3.604726	-1.718802
H	-2.012567	-3.018803	-0.123265
H	-1.334823	-2.290327	-1.606344
H	-1.273714	2.084841	1.924544

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	1.724919
S2	C12	1.771474
S2	N7	1.662744
S2	O3	1.447907
S2	O4	1.445535
O5	C17	1.208626
O6	C23	1.428262
O6	C21	1.309109
N7	C17	1.367725
N7	H24	1.028642
N8	C17	1.382438
N8	C19	1.367944
N8	H35	1.012476
N9	C20	1.331301
N9	C19	1.320553
N10	C19	1.327109
N10	C21	1.321771
N11	C20	1.324601
N11	C21	1.323935
C12	C13	1.393400
C12	C14	1.388401
C13	C15	1.384491
C14	C16	1.384288
C14	H25	1.080397
C15	C18	1.386414
C15	H26	1.081196
C16	C18	1.385636
C16	H27	1.080860
C18	H28	1.081521
C20	C22	1.486501
C22	H30	1.091771
C22	H31	1.089665
C22	H29	1.086681
C23	H34	1.090424
C23	H33	1.090030
C23	H32	1.086157

Solvation input


CPCM Dielectric	-0.03584026Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1897.73928137	Eh
Nuclear Repulsion	2377.77011854	Eh
Electronic Energy	-4275.50939992	Eh
One Electron Energy	-7331.60161480	Eh
Two Electron Energy	3056.09221489	Eh
Potential Energy	-3789.78653387	Eh
Kinetic Energy	1892.04725250	Eh
Virial Ratio	2.00300840
Dispersion correction	-0.019082284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37434	8.06241	-0.31193
y	5.00445	-3.18434	1.82011
z	-0.31041	-0.96441	-1.27482
μ [Debye]			5.70363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73928137	Eh
Final Single Point Energy	-1897.75836366
CPCM Dielectric	-0.03584026	Eh
Nuclear Repulsion	2377.77011854	Eh
Dispersion correction	-0.019082284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License