primisulfuron_CONF97_octanol

Title:	primisulfuron_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425635
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF97_octanol
S	-1.597819	-2.297549	0.867379
F	2.623877	4.837993	3.061191
F	3.194936	6.209263	1.490157
F	3.309555	-1.733021	-2.324226
F	2.424672	-2.122273	-0.391631
O	-2.030577	-2.767544	2.162572
O	-0.793969	-3.149405	0.012496
O	-1.661461	-2.614783	-3.085996
O	-0.756311	-0.882270	-1.999000
O	-2.196251	0.226967	2.262452
O	3.226140	4.098935	1.050110
O	3.274711	-0.119917	-0.894208
N	-0.662288	-0.928006	1.058853
N	-0.282633	1.276412	1.707911
N	1.472796	2.672046	1.378126
N	1.488190	0.536285	0.385076
C	-3.020677	-1.763451	-0.045807
C	-2.945313	-1.603088	-1.429598
C	-4.220652	-1.614648	0.630648
C	-4.102510	-1.290862	-2.128199
C	-5.363299	-1.278965	-0.079735
C	-5.303606	-1.119639	-1.453961
C	-1.655503	-1.663527	-2.180847
C	-1.120163	0.181334	1.710199
C	0.938970	1.487303	1.124621
C	2.646718	2.911013	0.835882
C	2.670535	0.808193	-0.141658
C	3.332372	2.004977	0.043294
C	-0.491640	-2.759408	-3.897387
C	2.536084	5.072008	1.739433
C	2.553478	-1.196059	-1.361710
H	-4.275419	-1.764115	1.699077
H	0.220157	-0.876508	0.545300
H	-4.067857	-1.164587	-3.202200
H	-6.299856	-1.152067	0.445348
H	-6.195599	-0.866047	-2.010588
H	-0.640252	2.063682	2.233945
H	4.293288	2.219488	-0.400140
H	-0.282422	-1.851888	-4.462625
H	-0.706445	-3.572731	-4.583908
H	0.374699	-3.024022	-3.290533
H	1.490939	5.169116	1.448715
H	1.572445	-0.929767	-1.754127

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	C17	1.773047
S1	N13	1.669589
S1	O7	1.450055
S1	O6	1.444195
F2	C30	1.345182
F3	C30	1.337749
F4	C31	1.336569
F5	C31	1.347411
O8	C29	1.430997
O8	C23	1.313095
O9	C23	1.204980
O10	C24	1.210385
O11	C30	1.377757
O11	C26	1.338948
O12	C31	1.377250
O12	C27	1.338936
N13	C24	1.365480
N13	H33	1.022300
N14	C24	1.378643
N14	C25	1.370042
N14	H37	1.012125
N15	C25	1.323953
N15	C26	1.315001
N16	C25	1.324011
N16	C27	1.322620
C17	C18	1.395089
C17	C19	1.385523
C18	C23	1.493867
C18	C20	1.387312
C19	C21	1.386712
C19	H32	1.080222
C20	C22	1.388001
C20	H34	1.081954
C21	C22	1.384718
C21	H35	1.081182
C22	H36	1.081570
C26	C28	1.385359
C27	C28	1.380046
C28	H38	1.079819
C29	H41	1.090337
C29	H39	1.089430
C29	H40	1.085793
C30	H42	1.089163
C31	H43	1.089646

Solvation input


CPCM Dielectric	-0.04193722Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26874897	Eh
Nuclear Repulsion	3572.90148915	Eh
Electronic Energy	-5695.17023812	Eh
One Electron Energy	-10028.43513927	Eh
Two Electron Energy	4333.26490115	Eh
Potential Energy	-4237.34118936	Eh
Kinetic Energy	2115.07244039	Eh
Virial Ratio	2.00340239
Dispersion correction	-0.024941914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.34779	23.19756	-1.15022
y	-12.07720	13.94722	1.87002
z	-14.62611	11.67314	-2.95296
μ [Debye]			9.35299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26874897	Eh
Final Single Point Energy	-2122.29369088
CPCM Dielectric	-0.04193722	Eh
Nuclear Repulsion	3572.90148915	Eh
Dispersion correction	-0.024941914	Eh

Report data

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