halosulfuron_CONF5_octanol

Title:	halosulfuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426670
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_CONF5_octanol
Cl	4.428077	2.322787	0.534915
S	1.013366	-1.560629	-1.496818
O	1.418907	-2.943838	-1.553274
O	0.643182	-0.868180	-2.707966
O	1.927096	2.935264	-1.037007
O	0.222676	1.490996	-1.015585
O	0.746090	-2.309175	1.322847
O	-5.255105	0.417994	2.937970
O	-3.933394	0.785699	-1.494930
N	3.433459	-1.190741	-0.216347
N	-0.276457	-1.389332	-0.482515
N	4.259179	-0.263336	0.240205
N	-1.312855	-1.420802	1.591043
N	-3.283928	-0.511447	2.262213
N	-2.609833	-0.310565	0.011534
C	2.306156	-0.647487	-0.703524
C	2.409404	0.730465	-0.563210
C	3.665688	0.888293	0.036687
C	3.859357	-2.577999	-0.128028
C	1.396620	1.738708	-0.897609
C	-0.214631	-1.750231	0.838586
C	-2.451241	-0.714665	1.259718
C	-4.383131	0.172647	1.978042
C	-3.719930	0.368636	-0.262307
C	1.037658	4.016723	-1.320003
C	-4.669326	0.652358	0.705191
C	-4.985410	-0.061143	4.252462
C	-2.969345	0.496308	-2.505259
H	-1.073310	-0.806328	-0.782206
H	4.044555	-2.989906	-1.115875
H	4.784382	-2.581030	0.437961
H	3.118141	-3.174129	0.392632
H	-1.249594	-1.694110	2.563215
H	0.513626	3.863590	-2.263270
H	0.311446	4.155083	-0.519025
H	1.662270	4.901986	-1.395711
H	-5.569831	1.206845	0.485041
H	-4.928499	-1.149429	4.281724
H	-5.822545	0.269353	4.861818
H	-4.062507	0.357368	4.654220
H	-2.820000	-0.577225	-2.627259
H	-2.016699	0.984940	-2.302319
H	-3.381919	0.898561	-3.426775

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	1.699188
S2	C16	1.770438
S2	N11	1.649787
S2	O4	1.443399
S2	O3	1.442539
O5	C25	1.428545
O5	C20	1.316276
O6	C20	1.205580
O7	C21	1.212399
O8	C27	1.424850
O8	C23	1.319847
O9	C28	1.426149
O9	C24	1.318661
N10	C19	1.453848
N10	C16	1.342862
N10	N12	1.323002
N11	C21	1.370904
N11	H29	1.031835
N12	C18	1.311450
N13	C22	1.379974
N13	C21	1.371427
N13	H33	1.011839
N14	C23	1.325513
N14	C22	1.318962
N15	C24	1.329894
N15	C22	1.321519
C16	C17	1.388920
C17	C20	1.467688
C17	C18	1.401084
C19	H30	1.086189
C19	H31	1.084446
C19	H32	1.084370
C23	C26	1.390029
C24	C26	1.384884
C25	H35	1.089997
C25	H34	1.089868
C25	H36	1.086077
C26	H37	1.080200
C27	H38	1.090166
C27	H40	1.090097
C27	H39	1.086893
C28	H41	1.090716
C28	H42	1.089716
C28	H43	1.086838

Solvation input


CPCM Dielectric	-0.03313125Eh
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	-2218.08599275	Eh
Nuclear Repulsion	3252.20746757	Eh
Electronic Energy	-5470.29346031	Eh
One Electron Energy	-9515.54700574	Eh
Two Electron Energy	4045.25354543	Eh
Potential Energy	-4429.33883489	Eh
Kinetic Energy	2211.25284214	Eh
Virial Ratio	2.00309017
Dispersion correction	-0.024930305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60528	19.87327	-1.73201
y	0.42873	0.87803	1.30676
z	2.40874	-1.29275	1.11598
μ [Debye]			6.20163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08599275	Eh
Final Single Point Energy	-2218.11092305
CPCM Dielectric	-0.03313125	Eh
Nuclear Repulsion	3252.20746757	Eh
Dispersion correction	-0.024930305	Eh

Report data

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