cinosulfuron_CONF91_octanol

Title:	cinosulfuron_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426741
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF91_octanol
S	-2.213381	-1.487941	-0.212005
O	-1.737205	0.965592	1.291582
O	-1.960858	-1.949256	1.139320
O	-2.755414	-2.413431	-1.184851
O	0.977481	1.847935	1.625829
O	-1.367972	-0.212128	-2.773243
O	2.996645	-1.572154	1.530866
O	5.270444	0.372886	-1.822508
N	-0.723142	-0.954287	-0.725998
N	0.822336	-0.100208	-2.233961
N	3.078144	0.138177	-2.039303
N	1.854611	-0.862081	-0.299697
N	4.179310	-0.618468	-0.091546
C	-3.226226	-0.049006	-0.195502
C	-2.887391	1.040595	0.621198
C	-4.385335	-0.046747	-0.957949
C	-3.758716	2.126935	0.662754
C	-1.345239	2.059962	2.110332
C	-5.239677	1.040620	-0.909375
C	-4.919731	2.116137	-0.095205
C	0.030283	1.800713	2.659639
C	-0.497897	-0.420225	-1.959437
C	1.954418	-0.284422	-1.493350
C	2.295636	1.901673	2.106468
C	2.994846	-1.007520	0.349303
C	4.154700	-0.055068	-1.286306
C	1.758157	-2.024329	2.080959
C	6.486868	0.226728	-1.089901
H	-4.623226	-0.892723	-1.587167
H	-3.547848	2.987129	1.281919
H	0.075680	-1.061165	-0.090091
H	-2.041413	2.175332	2.946785
H	-1.342637	2.991040	1.534758
H	-6.144603	1.044935	-1.500367
H	-5.581032	2.971074	-0.045131
H	0.221211	2.580021	3.410524
H	0.057231	0.839029	3.191212
H	0.965303	0.331714	-3.138397
H	2.967869	1.963748	1.250657
H	2.468666	2.787109	2.731346
H	2.568319	1.022331	2.701871
H	1.309877	-2.804050	1.465301
H	1.051941	-1.203961	2.212012
H	2.004434	-2.437406	3.054940
H	6.451234	0.766123	-0.143709
H	7.260083	0.657060	-1.720374
H	6.716336	-0.821403	-0.900293

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.759733
S1	N9	1.664268
S1	O3	1.450055
S1	O4	1.448020
O2	C18	1.421842
O2	C15	1.333405
O5	C24	1.404078
O5	C21	1.402917
O6	C22	1.209386
O7	C27	1.428607
O7	C25	1.309544
O8	C28	1.427502
O8	C26	1.309787
N9	C22	1.362839
N9	H31	1.026605
N10	C22	1.385925
N10	C23	1.365302
N10	H38	1.012423
N11	C26	1.327901
N11	C23	1.318869
N12	C23	1.329834
N12	C25	1.320034
N13	C25	1.322371
N13	C26	1.321165
C14	C15	1.403224
C14	C16	1.387395
C15	C17	1.393222
C16	C19	1.383700
C16	H29	1.080825
C17	C20	1.386569
C17	H30	1.080631
C18	C21	1.503665
C18	H33	1.094623
C18	H32	1.094359
C19	C20	1.386353
C19	H34	1.080824
C20	H35	1.082009
C21	H37	1.099151
C21	H36	1.098910
C24	H40	1.097456
C24	H41	1.096405
C24	H39	1.090029
C27	H43	1.090376
C27	H42	1.089933
C27	H44	1.086243
C28	H45	1.089723
C28	H47	1.089580
C28	H46	1.086528

Solvation input


CPCM Dielectric	-0.04709376Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75538778	Eh
Nuclear Repulsion	3106.69812053	Eh
Electronic Energy	-4888.45350831	Eh
One Electron Energy	-8620.73569859	Eh
Two Electron Energy	3732.28219027	Eh
Potential Energy	-3557.06207661	Eh
Kinetic Energy	1775.30668883	Eh
Virial Ratio	2.00363244
Dispersion correction	-0.027374995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75436	-8.11117	1.64319
y	13.60532	-10.90457	2.70076
z	17.21843	-14.76155	2.45688
μ [Debye]			10.17686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75538778	Eh
Final Single Point Energy	-1781.78276278
CPCM Dielectric	-0.04709376	Eh
Nuclear Repulsion	3106.69812053	Eh
Dispersion correction	-0.027374995	Eh

Report data

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