cinosulfuron_CONF36_octanol

Title:	cinosulfuron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426769
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_CONF36_octanol
S	-2.159087	-1.171869	-1.043530
O	-0.966729	1.251252	0.039471
O	-2.985178	-2.357569	-1.113835
O	-1.803546	-0.484883	-2.269922
O	0.063755	3.530469	-1.621635
O	-1.492981	-2.494748	1.537143
O	3.100203	0.241282	-1.771518
O	5.080245	-1.185782	1.999850
N	-0.684255	-1.566391	-0.373338
N	0.721142	-2.073952	1.406566
N	2.931058	-1.634474	1.710721
N	1.860061	-0.909071	-0.252449
N	4.138388	-0.441623	0.069195
C	-2.895216	-0.053629	0.105142
C	-2.208709	1.102868	0.504778
C	-4.173332	-0.330606	0.568596
C	-2.850318	1.983548	1.372169
C	-0.137330	2.316835	0.489497
C	-4.799420	0.553575	1.429209
C	-4.131969	1.704219	1.820902
C	-0.330704	3.608782	-0.276034
C	-0.563536	-2.071701	0.890132
C	1.875330	-1.518558	0.930174
C	-0.950598	3.161189	-2.528804
C	3.016478	-0.388709	-0.627940
C	4.032040	-1.074708	1.223117
C	1.932662	0.361564	-2.587577
C	6.313554	-0.600685	1.581629
H	-4.678783	-1.235102	0.260775
H	-2.367481	2.890321	1.707911
H	0.149677	-1.130676	-0.787082
H	0.883271	1.958227	0.352701
H	-0.269521	2.493231	1.560990
H	-5.795793	0.343087	1.791109
H	-4.611304	2.404114	2.492582
H	-1.362092	3.973853	-0.184823
H	0.308384	4.352317	0.209932
H	0.801195	-2.500182	2.321320
H	-1.851457	3.773786	-2.403199
H	-0.567519	3.333727	-3.535158
H	-1.240432	2.110595	-2.453687
H	1.156022	0.941093	-2.088663
H	1.544667	-0.614015	-2.878792
H	2.253206	0.896795	-3.476843
H	6.675029	-1.048200	0.656437
H	7.019167	-0.806583	2.381742
H	6.220336	0.476936	1.450513

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	1.764028
S1	N9	1.667314
S1	O4	1.449964
S1	O3	1.446808
O2	C18	1.423339
O2	C15	1.334557
O5	C24	1.410048
O5	C21	1.404412
O6	C22	1.208909
O7	C27	1.429536
O7	C25	1.308308
O8	C28	1.427690
O8	C26	1.309345
N9	C22	1.366114
N9	H31	1.027849
N10	C22	1.384596
N10	C23	1.366588
N10	H38	1.012351
N11	C26	1.327877
N11	C23	1.318048
N12	C23	1.330528
N12	C25	1.322524
N13	C25	1.321923
N13	C26	1.320471
C14	C15	1.403027
C14	C16	1.387475
C15	C17	1.392705
C16	C19	1.383625
C16	H29	1.080901
C17	C20	1.386368
C17	H30	1.080783
C18	C21	1.514120
C18	H33	1.093932
C18	H32	1.090385
C19	C20	1.386685
C19	H34	1.080757
C20	H35	1.082021
C21	H36	1.097888
C21	H37	1.094276
C24	H39	1.096631
C24	H41	1.092426
C24	H40	1.090535
C27	H42	1.089926
C27	H43	1.089542
C27	H44	1.086285
C28	H47	1.089563
C28	H45	1.089456
C28	H46	1.086492

Solvation input


CPCM Dielectric	-0.04654937Eh
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	-1781.75082938	Eh
Nuclear Repulsion	3114.83297437	Eh
Electronic Energy	-4896.58380375	Eh
One Electron Energy	-8635.88885634	Eh
Two Electron Energy	3739.30505259	Eh
Potential Energy	-3557.05540631	Eh
Kinetic Energy	1775.30457693	Eh
Virial Ratio	2.00363107
Dispersion correction	-0.028378841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86546	-2.34806	1.51739
y	22.33684	-19.39164	2.94520
z	-2.78225	4.19711	1.41486
μ [Debye]			9.15701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75082938	Eh
Final Single Point Energy	-1781.77920822
CPCM Dielectric	-0.04654937	Eh
Nuclear Repulsion	3114.83297437	Eh
Dispersion correction	-0.028378841	Eh

Report data

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