halosulfuron_CONF4_octanol

Title:	halosulfuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426671
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_CONF4_octanol
Cl	4.373205	2.313656	0.547239
S	1.012614	-1.599974	-1.529162
O	1.436185	-2.977679	-1.585198
O	0.632844	-0.915558	-2.741553
O	1.827836	2.920154	-0.923373
O	0.175464	1.422418	-1.042104
O	0.775002	-2.317849	1.298474
O	-5.119809	0.596386	2.968403
O	-3.931516	0.734832	-1.515551
N	3.433556	-1.201502	-0.261772
N	-0.278788	-1.446044	-0.512740
N	4.245610	-0.267390	0.206237
N	-1.273344	-1.409168	1.581534
N	-3.197952	-0.417972	2.273127
N	-2.592637	-0.335045	-0.004090
C	2.293868	-0.670668	-0.732781
C	2.372120	0.706757	-0.566539
C	3.629712	0.876507	0.028789
C	3.881501	-2.582666	-0.191193
C	1.336480	1.699761	-0.872875
C	-0.192571	-1.768018	0.817159
C	-2.403737	-0.687608	1.255303
C	-4.286942	0.284019	1.993244
C	-3.691402	0.364035	-0.273002
C	0.907681	3.985185	-1.165976
C	-4.601558	0.715593	0.709863
C	-4.813104	0.179004	4.295717
C	-3.002641	0.382747	-2.539010
H	-1.079392	-0.866627	-0.810365
H	3.153740	-3.195338	0.329417
H	4.065219	-2.982196	-1.184401
H	4.810943	-2.577280	0.367620
H	-1.189662	-1.648482	2.561082
H	0.148064	4.041145	-0.386265
H	1.499157	4.896054	-1.156841
H	0.424290	3.879205	-2.137048
H	-5.492834	1.286426	0.493778
H	-3.865769	0.593271	4.641207
H	-4.781825	-0.907425	4.380506
H	-5.618356	0.562926	4.916648
H	-3.431846	0.757047	-3.464734
H	-2.879536	-0.697898	-2.621034
H	-2.034516	0.857746	-2.381806

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	1.699108
S2	C16	1.771848
S2	N11	1.650614
S2	O4	1.443102
S2	O3	1.442437
O5	C25	1.428227
O5	C20	1.316564
O6	C20	1.205618
O7	C21	1.212508
O8	C27	1.424794
O8	C23	1.319915
O9	C28	1.426268
O9	C24	1.318739
N10	C19	1.453702
N10	C16	1.342581
N10	N12	1.323265
N11	C21	1.371033
N11	H29	1.032120
N12	C18	1.311228
N13	C22	1.380168
N13	C21	1.371537
N13	H33	1.011824
N14	C23	1.325528
N14	C22	1.318881
N15	C24	1.329779
N15	C22	1.321384
C16	C17	1.389626
C17	C20	1.467123
C17	C18	1.401702
C19	H31	1.086204
C19	H32	1.084511
C19	H30	1.084453
C23	C26	1.390074
C24	C26	1.384919
C25	H34	1.089999
C25	H36	1.089899
C25	H35	1.086098
C26	H37	1.080239
C27	H39	1.090181
C27	H38	1.090149
C27	H40	1.086914
C28	H42	1.090723
C28	H43	1.089772
C28	H41	1.086868

Solvation input


CPCM Dielectric	-0.03309741Eh
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	-2218.08556697	Eh
Nuclear Repulsion	3261.09947328	Eh
Electronic Energy	-5479.18504025	Eh
One Electron Energy	-9533.30555110	Eh
Two Electron Energy	4054.12051085	Eh
Potential Energy	-4429.34006846	Eh
Kinetic Energy	2211.25450150	Eh
Virial Ratio	2.00308923
Dispersion correction	-0.025079730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.39153	19.66570	-1.72582
y	0.74778	0.61994	1.36772
z	2.70985	-1.52156	1.18829
μ [Debye]			6.36016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08556697	Eh
Final Single Point Energy	-2218.11064669
CPCM Dielectric	-0.03309741	Eh
Nuclear Repulsion	3261.09947328	Eh
Dispersion correction	-0.025079730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License