chlorsulfuron_CONF13_water

Title:	chlorsulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428258
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_CONF13_water
Cl	1.174914	2.128843	1.100489
S	1.729837	0.505520	-1.649143
O	1.348084	1.848714	-2.036566
O	2.239609	-0.403486	-2.654896
O	1.337308	-2.043274	-0.236984
O	-5.251036	-1.729837	1.356760
N	0.356074	-0.131500	-0.965751
N	-0.847408	-1.720463	0.228436
N	-2.215802	0.045208	-0.423981
N	-3.039033	-1.770971	0.823785
N	-4.485989	-0.031320	0.152351
C	2.895211	0.559633	-0.319808
C	2.656984	1.287844	0.843874
C	4.094963	-0.120465	-0.481999
C	3.616761	1.327771	1.840981
C	5.057864	-0.068420	0.510837
C	0.354023	-1.341437	-0.331021
C	4.816123	0.653394	1.669080
C	-2.072750	-1.111779	0.199919
C	-3.454656	0.546324	-0.429743
C	-4.215591	-1.180279	0.769825
C	-3.663985	1.818173	-1.165176
C	-5.080410	-2.959460	2.064183
H	-0.521458	0.409076	-0.989159
H	4.282787	-0.692374	-1.378799
H	3.429048	1.885333	2.747869
H	5.990547	-0.597520	0.377546
H	5.561479	0.693979	2.451203
H	-4.642433	2.241204	-0.958265
H	-2.892917	2.544472	-0.912624
H	-3.588081	1.630422	-2.238027
H	-4.732430	-3.753883	1.405975
H	-6.064365	-3.213914	2.446320
H	-4.388442	-2.845447	2.897233
H	-0.815317	-2.609922	0.710709

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	1.723271
S2	C12	1.768659
S2	N7	1.661338
S2	O3	1.449138
S2	O4	1.448343
O5	C17	1.211721
O6	C23	1.428822
O6	C21	1.310974
N7	C17	1.366321
N7	H24	1.030938
N8	C17	1.378437
N8	C19	1.368493
N8	H35	1.012302
N9	C20	1.336379
N9	C19	1.322246
N10	C19	1.325687
N10	C21	1.317618
N11	C21	1.332102
N11	C20	1.317632
C12	C13	1.393269
C12	C14	1.388612
C13	C15	1.384554
C14	C16	1.384056
C14	H25	1.080096
C15	C18	1.386652
C15	H26	1.080998
C16	C18	1.385995
C16	H27	1.080560
C18	H28	1.081166
C20	C22	1.484008
C22	H31	1.091797
C22	H30	1.088962
C22	H29	1.085877
C23	H34	1.088940
C23	H32	1.088777
C23	H33	1.085791

Solvation input


CPCM Dielectric	-0.04481574Eh
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	-1897.73742203	Eh
Nuclear Repulsion	2326.88642150	Eh
Electronic Energy	-4224.62384353	Eh
One Electron Energy	-7230.46064425	Eh
Two Electron Energy	3005.83680072	Eh
Potential Energy	-3789.77952033	Eh
Kinetic Energy	1892.04209830	Eh
Virial Ratio	2.00301015
Dispersion correction	-0.017401191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55819	9.03315	-0.52504
y	-6.75861	5.99400	-0.76461
z	4.80705	-2.01339	2.79367
μ [Debye]			7.48208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73742203	Eh
Final Single Point Energy	-1897.75482322
CPCM Dielectric	-0.04481574	Eh
Nuclear Repulsion	2326.8864215	Eh
Dispersion correction	-0.017401191	Eh

Report data

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