cinosulfuron_CONF462_octanol

Title:	cinosulfuron_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426755
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_CONF462_octanol
S	-1.992833	-0.878666	1.040838
O	-0.901989	1.733786	0.416727
O	-1.524715	-0.374097	2.315755
O	-2.843212	-2.051380	1.019504
O	-2.262413	3.484109	2.354246
O	-1.623435	-1.813104	-1.728319
O	5.119273	-1.970412	-2.361663
O	3.506690	-0.829758	1.669950
N	-0.587480	-1.205124	0.195446
N	0.628970	-1.787609	-1.704068
N	2.067899	-1.272118	0.043524
N	2.864730	-1.889318	-2.083842
N	4.384311	-1.407856	-0.347761
C	-2.780704	0.388702	0.106510
C	-2.150884	1.628848	-0.049773
C	-4.038206	0.140362	-0.429027
C	-2.823271	2.624271	-0.755069
C	-0.389063	2.982207	0.868914
C	-4.698158	1.141668	-1.115536
C	-4.083079	2.377433	-1.272134
C	-0.873216	3.300367	2.267426
C	-0.605781	-1.616286	-1.103937
C	1.893131	-1.637640	-1.212942
C	-2.699720	4.764843	1.975090
C	4.080548	-1.753978	-1.594080
C	3.341956	-1.181004	0.420027
C	4.905664	-2.342802	-3.723279
C	4.834932	-0.718279	2.182101
H	-4.501294	-0.828508	-0.307842
H	-2.367914	3.589870	-0.922898
H	0.313756	-1.023105	0.650745
H	-0.598834	3.787001	0.160000
H	0.693475	2.860063	0.892467
H	-5.678550	0.957708	-1.531722
H	-4.586947	3.164556	-1.817613
H	-0.619154	2.469075	2.927822
H	-0.323048	4.181645	2.624881
H	0.577121	-2.079966	-2.671611
H	-3.787626	4.774778	2.032591
H	-2.311848	5.542546	2.643823
H	-2.419481	5.037253	0.951910
H	5.896891	-2.466891	-4.150100
H	4.371563	-1.566897	-4.270563
H	4.359232	-3.282015	-3.799777
H	5.403746	0.046850	1.655162
H	5.365236	-1.668002	2.124208
H	4.721597	-0.431410	3.223706

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	1.760662
S1	N9	1.672208
S1	O3	1.448840
S1	O4	1.448743
O2	C18	1.423419
O2	C15	1.337301
O5	C24	1.405445
O5	C21	1.403983
O6	C22	1.210045
O7	C27	1.427691
O7	C25	1.309571
O8	C28	1.427919
O8	C26	1.308747
N9	C22	1.363006
N9	H31	1.025989
N10	C22	1.383517
N10	C23	1.364477
N10	H38	1.012077
N11	C26	1.331645
N11	C23	1.320173
N12	C23	1.328839
N12	C25	1.317724
N13	C25	1.328677
N13	C26	1.314330
C14	C15	1.399664
C14	C16	1.389167
C15	C17	1.392987
C16	C19	1.381827
C16	H29	1.080669
C17	C20	1.383980
C17	H30	1.080693
C18	C21	1.513759
C18	H32	1.092820
C18	H33	1.089662
C19	C20	1.389230
C19	H34	1.080843
C20	H35	1.082124
C21	H37	1.098685
C21	H36	1.091658
C24	H40	1.096572
C24	H41	1.095280
C24	H39	1.089470
C27	H43	1.089409
C27	H44	1.089294
C27	H42	1.086326
C28	H45	1.089328
C28	H46	1.089288
C28	H47	1.086315

Solvation input


CPCM Dielectric	-0.05137958Eh
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	-1781.75130866	Eh
Nuclear Repulsion	3013.66944101	Eh
Electronic Energy	-4795.42074967	Eh
One Electron Energy	-8435.69053556	Eh
Two Electron Energy	3640.26978589	Eh
Potential Energy	-3557.06876813	Eh
Kinetic Energy	1775.31745947	Eh
Virial Ratio	2.00362406
Dispersion correction	-0.024136127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75716	-1.72270	3.03446
y	22.40548	-19.47834	2.92714
z	0.52619	-2.54457	-2.01838
μ [Debye]			11.88138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75130866	Eh
Final Single Point Energy	-1781.77544478
CPCM Dielectric	-0.05137958	Eh
Nuclear Repulsion	3013.66944101	Eh
Dispersion correction	-0.024136127	Eh

Report data

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