primisulfuron_CONF204_octanol

Title:	primisulfuron_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425648
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_CONF204_octanol
S	-2.201390	-0.158360	-1.441552
F	-0.068310	3.082444	0.492187
F	0.853279	4.555661	-0.792971
F	5.907738	-2.080580	-0.334384
F	7.032206	-1.446639	1.400755
O	-1.993370	-0.606180	-2.802161
O	-2.536516	1.229366	-1.181833
O	-2.661709	0.509085	1.619267
O	-4.764424	1.251377	1.451780
O	-0.626954	-2.623056	-0.960378
O	2.095016	2.970118	-0.026681
O	5.435759	-0.172839	0.712037
N	-0.791310	-0.396529	-0.579625
N	1.184249	-1.556214	-0.147237
N	1.595880	0.734459	-0.051864
N	3.295417	-0.857364	0.299817
C	-3.427742	-1.205235	-0.705392
C	-4.164655	-0.791989	0.405985
C	-3.736936	-2.382376	-1.370544
C	-5.223505	-1.583367	0.831123
C	-4.776842	-3.174938	-0.911571
C	-5.520740	-2.774005	0.185150
C	-3.904286	0.451531	1.190710
C	-0.117549	-1.586919	-0.600259
C	2.045881	-0.506999	0.041721
C	2.491568	1.696619	0.088424
C	4.156825	0.124972	0.454749
C	3.826547	1.466697	0.351798
C	-2.287084	1.652474	2.390640
C	0.831980	3.253820	-0.493983
C	5.804702	-1.492439	0.869955
H	-3.184697	-2.685890	-2.247252
H	-0.311702	0.441921	-0.250602
H	-5.814695	-1.274089	1.682718
H	-5.009830	-4.097042	-1.425600
H	-6.341604	-3.383183	0.538273
H	1.615967	-2.470187	-0.091336
H	4.549369	2.261216	0.462164
H	-2.440021	2.576677	1.835272
H	-1.233071	1.525533	2.617431
H	-2.849724	1.695020	3.322903
H	0.539050	2.672928	-1.368863
H	5.137812	-2.069358	1.509519

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	1.772517
S1	N13	1.669721
S1	O7	1.451050
S1	O6	1.447436
F2	C30	1.346263
F3	C30	1.335903
F4	C31	1.344232
F5	C31	1.338138
O8	C29	1.429230
O8	C23	1.315664
O9	C23	1.203224
O10	C24	1.209446
O11	C30	1.376270
O11	C26	1.338769
O12	C31	1.379276
O12	C27	1.338118
N13	C24	1.367994
N13	H33	1.020430
N14	C24	1.378713
N14	C25	1.370754
N14	H37	1.012350
N15	C25	1.323812
N15	C26	1.322002
N16	C25	1.323144
N16	C27	1.315679
C17	C18	1.396056
C17	C19	1.386971
C18	C23	1.493294
C18	C20	1.388591
C19	C21	1.385718
C19	H32	1.079678
C20	C22	1.386812
C20	H34	1.081838
C21	C22	1.384532
C21	H35	1.081104
C22	H36	1.081486
C26	C28	1.380000
C27	C28	1.385608
C28	H38	1.079774
C29	H41	1.089719
C29	H39	1.089025
C29	H40	1.085584
C30	H42	1.090256
C31	H43	1.089321

Solvation input


CPCM Dielectric	-0.04564791Eh
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	-2122.26630477	Eh
Nuclear Repulsion	3540.31239223	Eh
Electronic Energy	-5662.57869699	Eh
One Electron Energy	-9962.20556219	Eh
Two Electron Energy	4299.62686520	Eh
Potential Energy	-4237.34038529	Eh
Kinetic Energy	2115.07408052	Eh
Virial Ratio	2.00340046
Dispersion correction	-0.024514696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08839	28.45062	1.36223
y	-8.25004	6.91160	-1.33844
z	5.78331	-3.78174	2.00157
μ [Debye]			7.03183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26630477	Eh
Final Single Point Energy	-2122.29081946
CPCM Dielectric	-0.04564791	Eh
Nuclear Repulsion	3540.31239223	Eh
Dispersion correction	-0.024514696	Eh

Report data

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