primisulfuron_CONF90_gas

Title:	primisulfuron_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425668
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_CONF90_gas
S	-2.383624	-0.250154	-1.708162
F	0.346595	4.307917	0.697295
F	0.308410	3.187074	-1.153466
F	7.083616	-1.516062	0.462450
F	5.360743	-2.346770	1.474488
O	-2.629111	-0.859952	-2.987972
O	-2.658702	1.149767	-1.469313
O	-3.818731	1.465832	1.664657
O	-1.708104	0.810361	1.325411
O	-0.630559	-2.666186	-1.598801
O	1.868202	2.809109	0.388181
O	5.308997	-0.296984	0.615287
N	-0.761711	-0.411947	-1.318201
N	1.210254	-1.581980	-0.890903
N	1.500384	0.643758	-0.269626
N	3.248322	-0.935483	-0.141481
C	-3.229657	-1.205482	-0.468276
C	-3.492541	-0.667825	0.791064
C	-3.721281	-2.447868	-0.832834
C	-4.274259	-1.397178	1.675997
C	-4.476367	-3.175802	0.073542
C	-4.755860	-2.648784	1.322493
C	-2.893076	0.617192	1.261900
C	-0.122912	-1.617903	-1.296697
C	2.002801	-0.573080	-0.419136
C	2.319268	1.567891	0.204271
C	4.039422	0.007090	0.324979
C	3.639680	1.317780	0.531660
C	-3.371403	2.734611	2.133733
C	0.533993	3.098695	0.164626
C	5.752571	-1.590405	0.439813
H	-3.518627	-2.840367	-1.818310
H	-0.287631	0.409842	-0.945920
H	-4.501043	-0.991091	2.652585
H	-4.853442	-4.149974	-0.205368
H	-5.355681	-3.208806	2.027085
H	1.659120	-2.485464	-0.925240
H	4.300058	2.078396	0.918081
H	-4.265634	3.270887	2.436559
H	-2.868553	3.288601	1.340888
H	-2.697559	2.635439	2.984616
H	-0.148636	2.377864	0.614805
H	5.412325	-2.042522	-0.492207

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	1.779253
S1	N13	1.675962
S1	O7	1.446546
S1	O6	1.438760
F2	C30	1.334568
F3	C30	1.340174
F4	C31	1.333312
F5	C31	1.340213
O8	C29	1.424758
O8	C23	1.318803
O9	C23	1.202292
O10	C24	1.203275
O11	C30	1.383456
O11	C26	1.333381
O12	C31	1.378581
O12	C27	1.337371
N13	C24	1.364865
N13	H33	1.019158
N14	C24	1.394020
N14	C25	1.366958
N14	H37	1.009427
N15	C25	1.324942
N15	C26	1.322562
N16	C25	1.326556
N16	C27	1.316005
C17	C18	1.394317
C17	C19	1.384962
C18	C23	1.494093
C18	C20	1.387856
C19	C21	1.386204
C19	H32	1.079948
C20	C22	1.386875
C20	H34	1.081694
C21	C22	1.384104
C21	H35	1.081197
C22	H36	1.081601
C26	C28	1.383194
C27	C28	1.385792
C28	H38	1.078868
C29	H40	1.090122
C29	H41	1.089909
C29	H39	1.085792
C30	H42	1.090065
C31	H43	1.090339

Total SCF energy

	Value	Units
Total Energy	-2122.24313177	Eh
Nuclear Repulsion	3564.10097567	Eh
Electronic Energy	-5686.34410744	Eh
One Electron Energy	-10010.15199265	Eh
Two Electron Energy	4323.80788522	Eh
Potential Energy	-4237.35834592	Eh
Kinetic Energy	2115.11521415	Eh
Virial Ratio	2.00336999
Dispersion correction	-0.024641842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41348	28.04237	-0.37111
y	-4.79253	4.44347	-0.34906
z	6.96234	-5.20621	1.75613
μ [Debye]			4.64779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24313177	Eh
Final Single Point Energy	-2122.26777361
Nuclear Repulsion	3564.10097567	Eh
Dispersion correction	-0.024641842	Eh

Report data

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