halosulfuron_CONF14_octanol

Title:	halosulfuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426681
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF14_octanol
Cl	4.455506	2.289866	0.339695
S	0.987001	-1.651440	-1.513692
O	1.388600	-3.037596	-1.502849
O	0.580465	-1.033010	-2.752638
O	1.813074	2.899642	-0.888210
O	0.198495	1.381927	-1.161037
O	0.833247	-2.210586	1.354060
O	-5.068122	0.700972	3.021440
O	-3.967983	0.665126	-1.486977
N	3.463911	-1.229637	-0.378893
N	-0.267031	-1.422203	-0.467683
N	4.297753	-0.291607	0.041401
N	-1.203672	-1.279191	1.648372
N	-3.135620	-0.298299	2.334090
N	-2.575091	-0.302781	0.044032
C	2.306058	-0.702201	-0.806367
C	2.393539	0.678062	-0.659580
C	3.676591	0.851193	-0.120414
C	3.910084	-2.611944	-0.293743
C	1.348133	1.669065	-0.936607
C	-0.145695	-1.680932	0.873599
C	-2.355109	-0.596030	1.313613
C	-4.246780	0.364068	2.044887
C	-3.696163	0.356295	-0.234141
C	0.877431	3.960748	-1.086359
C	-4.596518	0.728843	0.749858
C	-4.726890	0.350957	4.359966
C	-3.045377	0.296209	-2.510083
H	-1.077253	-0.861588	-0.774693
H	4.890939	-2.588819	0.167685
H	3.235543	-3.193548	0.325915
H	3.990477	-3.057307	-1.280601
H	-1.094040	-1.472174	2.635602
H	0.087906	3.941254	-0.335354
H	1.446743	4.879965	-0.984688
H	0.434317	3.919558	-2.081103
H	-5.506125	1.266785	0.526245
H	-5.533018	0.737647	4.977791
H	-3.787168	0.807997	4.669959
H	-4.661098	-0.729124	4.490906
H	-3.497393	0.622481	-3.443045
H	-2.895885	-0.783081	-2.551090
H	-2.088172	0.801761	-2.386739

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	C18	1.699467
S2	C16	1.772364
S2	N11	1.649024
S2	O3	1.443201
S2	O4	1.443161
O5	C25	1.428509
O5	C20	1.316371
O6	C20	1.206020
O7	C21	1.212313
O8	C27	1.424992
O8	C23	1.319759
O9	C28	1.426200
O9	C24	1.318659
N10	C19	1.455024
N10	C16	1.342217
N10	N12	1.323571
N11	C21	1.371386
N11	H29	1.031990
N12	C18	1.310732
N13	C22	1.380065
N13	C21	1.371490
N13	H33	1.011872
N14	C23	1.325536
N14	C22	1.318793
N15	C24	1.329874
N15	C22	1.321447
C16	C17	1.390800
C17	C20	1.466869
C17	C18	1.402461
C19	H32	1.085679
C19	H31	1.085009
C19	H30	1.084217
C23	C26	1.390136
C24	C26	1.384805
C25	H34	1.089834
C25	H36	1.089753
C25	H35	1.086008
C26	H37	1.080171
C27	H39	1.089981
C27	H40	1.089977
C27	H38	1.086775
C28	H42	1.090365
C28	H43	1.089513
C28	H41	1.086826

Solvation input


CPCM Dielectric	-0.03354623Eh
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	-2218.08533839	Eh
Nuclear Repulsion	3260.56342400	Eh
Electronic Energy	-5478.64876239	Eh
One Electron Energy	-9532.24257210	Eh
Two Electron Energy	4053.59380971	Eh
Potential Energy	-4429.33766678	Eh
Kinetic Energy	2211.25232839	Eh
Virial Ratio	2.00309011
Dispersion correction	-0.025029997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.55189	19.84135	-1.71055
y	0.99811	0.43731	1.43542
z	3.55269	-2.29149	1.26120
μ [Debye]			6.51861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08533839	Eh
Final Single Point Energy	-2218.11036839
CPCM Dielectric	-0.03354623	Eh
Nuclear Repulsion	3260.563424	Eh
Dispersion correction	-0.025029997	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License