chlorsulfuron_CONF2_octanol

Title:	chlorsulfuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428270
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_CONF2_octanol
Cl	1.061037	-0.215742	2.138356
S	1.760526	-1.250358	-0.863978
O	2.319602	-1.421608	-2.185789
O	1.499340	-2.409173	-0.036748
O	0.999408	1.309851	-2.151395
O	-3.366652	-1.826614	1.113616
N	0.284235	-0.491916	-0.969099
N	-1.150113	1.268273	-1.458497
N	-3.305937	1.624622	-0.814910
N	-2.206389	-0.345477	-0.161747
N	-4.421817	0.038669	0.515754
C	2.769849	-0.085275	0.009782
C	2.471582	0.326546	1.307177
C	3.900143	0.403553	-0.631670
C	3.304535	1.222393	1.955666
C	4.735906	1.292791	0.021932
C	0.115275	0.724000	-1.571620
C	4.436319	1.699291	1.312432
C	-2.254855	0.824534	-0.785651
C	-4.367955	1.186740	-0.143770
C	-3.316339	-0.687149	0.470630
C	-5.565358	2.066864	-0.114181
C	-2.224999	-2.683933	1.099699
H	-0.513830	-0.896419	-0.462129
H	4.128878	0.094303	-1.641369
H	3.068893	1.547945	2.959646
H	5.614387	1.670196	-0.482286
H	5.081268	2.397922	1.827918
H	-6.458370	1.510408	0.158727
H	-5.417381	2.854219	0.628660
H	-5.714244	2.555497	-1.075415
H	-2.510915	-3.562062	1.671466
H	-1.365863	-2.216033	1.580683
H	-1.963912	-2.988628	0.086221
H	-1.257737	2.167459	-1.911318

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	1.724695
S2	C12	1.771894
S2	N7	1.663045
S2	O4	1.447543
S2	O3	1.445364
O5	C17	1.208740
O6	C23	1.427782
O6	C21	1.309329
N7	C17	1.367491
N7	H24	1.028372
N8	C17	1.382113
N8	C19	1.367509
N8	H35	1.012504
N9	C20	1.330433
N9	C19	1.321276
N10	C19	1.326850
N10	C21	1.322358
N11	C20	1.325119
N11	C21	1.323227
C12	C13	1.393483
C12	C14	1.388516
C13	C15	1.384518
C14	C16	1.384355
C14	H25	1.080485
C15	C18	1.386404
C15	H26	1.081428
C16	C18	1.385780
C16	H27	1.080925
C18	H28	1.081559
C20	C22	1.486361
C22	H30	1.092537
C22	H31	1.088531
C22	H29	1.087011
C23	H33	1.090133
C23	H34	1.090020
C23	H32	1.086175

Solvation input


CPCM Dielectric	-0.03579760Eh
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	-1897.73953171	Eh
Nuclear Repulsion	2372.62954375	Eh
Electronic Energy	-4270.36907546	Eh
One Electron Energy	-7321.31342234	Eh
Two Electron Energy	3050.94434688	Eh
Potential Energy	-3789.78610305	Eh
Kinetic Energy	1892.04657134	Eh
Virial Ratio	2.00300889
Dispersion correction	-0.018947642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55783	8.24218	-0.31565
y	5.29189	-3.52605	1.76583
z	0.39074	1.05994	1.45068
μ [Debye]			5.86395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73953171	Eh
Final Single Point Energy	-1897.75847935
CPCM Dielectric	-0.0357976	Eh
Nuclear Repulsion	2372.62954375	Eh
Dispersion correction	-0.018947642	Eh

Report data

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