chlorsulfuron_CONF15_octanol

Title:	chlorsulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428271
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_octanol
Cl	1.343533	2.304606	1.076054
S	1.704455	0.472096	-1.580726
O	1.324418	1.800704	-2.009048
O	2.157581	-0.493038	-2.557106
O	1.302053	-2.032858	-0.077478
O	-5.347202	-1.783727	1.235312
N	0.349997	-0.105058	-0.800210
N	-0.888638	-1.698909	0.354319
N	-2.253848	0.027831	-0.398353
N	-3.110577	-1.784502	0.828500
N	-4.550828	-0.089494	0.043503
C	2.929320	0.565568	-0.303299
C	2.776715	1.384608	0.812910
C	4.089947	-0.179055	-0.467526
C	3.785588	1.453298	1.759591
C	5.100365	-0.100926	0.475024
C	0.327795	-1.324141	-0.183968
C	4.945558	0.714308	1.585117
C	-2.121573	-1.116920	0.250270
C	-3.499927	0.500481	-0.487385
C	-4.294238	-1.220286	0.698087
C	-3.688163	1.772476	-1.231904
C	-5.185818	-3.001981	1.960757
H	-0.529421	0.427237	-0.867918
H	4.207000	-0.820235	-1.329327
H	3.665263	2.083103	2.630219
H	6.002838	-0.680893	0.341493
H	5.729409	0.777925	2.327750
H	-4.742555	1.984853	-1.386588
H	-3.244487	2.600021	-0.675183
H	-3.182043	1.728533	-2.196165
H	-6.183657	-3.281640	2.287083
H	-4.546340	-2.865218	2.832532
H	-4.776876	-3.792267	1.331912
H	-0.869803	-2.584217	0.845261

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	1.723268
S2	C12	1.772245
S2	N7	1.666394
S2	O3	1.446751
S2	O4	1.445726
O5	C17	1.209462
O6	C23	1.427045
O6	C21	1.309507
N7	C17	1.366166
N7	H24	1.030193
N8	C17	1.381996
N8	C19	1.367357
N8	H35	1.012496
N9	C20	1.335679
N9	C19	1.322370
N10	C19	1.325950
N10	C21	1.317726
N11	C21	1.331544
N11	C20	1.316930
C12	C13	1.392852
C12	C14	1.388700
C13	C15	1.385189
C14	C16	1.383998
C14	H25	1.080516
C15	C18	1.386390
C15	H26	1.081261
C16	C18	1.385957
C16	H27	1.081041
C18	H28	1.081653
C20	C22	1.485837
C22	H30	1.091612
C22	H31	1.089903
C22	H29	1.086634
C23	H33	1.089783
C23	H34	1.089602
C23	H32	1.086453

Solvation input


CPCM Dielectric	-0.03690057Eh
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	-1897.74068879	Eh
Nuclear Repulsion	2316.38306649	Eh
Electronic Energy	-4214.12375528	Eh
One Electron Energy	-7209.44033676	Eh
Two Electron Energy	2995.31658148	Eh
Potential Energy	-3789.78506790	Eh
Kinetic Energy	1892.04437910	Eh
Virial Ratio	2.00301066
Dispersion correction	-0.017129346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87513	9.44200	-0.43313
y	-7.15956	6.47425	-0.68530
z	4.36877	-1.78992	2.57885
μ [Debye]			6.87118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.74068879	Eh
Final Single Point Energy	-1897.75781814
CPCM Dielectric	-0.03690057	Eh
Nuclear Repulsion	2316.38306649	Eh
Dispersion correction	-0.017129346	Eh

Report data

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