flupyrsulfuron_CONF26_gas

Title:	flupyrsulfuron_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426376
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF26_gas
S	-1.748869	1.221682	-0.640599
F	0.862125	-3.212676	-1.541355
F	1.300386	-2.696303	0.500251
F	0.285216	-4.543847	0.051628
O	-1.529729	1.476539	-2.044324
O	-2.771161	1.895333	0.117531
O	-5.157589	-0.310729	0.946405
O	-4.844806	0.224809	-1.211141
O	-0.798127	0.711317	2.133861
O	5.880321	1.713093	1.528207
O	3.349065	2.205873	-2.334857
N	-0.874453	-1.251487	-0.444266
N	-0.259757	1.464788	0.051683
N	1.359995	1.211106	1.697954
N	3.615933	1.464413	1.615372
N	2.335426	1.721831	-0.349098
C	-1.977228	-0.550034	-0.386099
C	-3.225813	-1.083842	-0.091224
C	-0.930505	-2.546183	-0.192457
C	-3.267114	-2.438646	0.199097
C	-2.104915	-3.191827	0.150772
C	-4.489178	-0.290580	-0.192639
C	0.393717	-3.258686	-0.295675
C	0.023631	1.099410	1.345089
C	2.478271	1.480709	0.943901
C	4.711112	1.715296	0.913772
C	3.442947	1.968008	-1.040982
C	4.696134	1.982355	-0.450765
C	-6.367615	0.442459	0.984681
C	5.913078	1.431945	2.918584
C	2.066331	2.174390	-2.947257
H	-4.205225	-2.909623	0.460289
H	-2.126518	-4.247466	0.377100
H	1.548519	0.979903	2.661724
H	5.596176	2.182701	-1.011047
H	-6.749577	0.338391	1.995882
H	-6.177375	1.493428	0.770321
H	-7.099596	0.060742	0.272933
H	6.960444	1.484287	3.203290
H	5.525453	0.437058	3.139019
H	5.342816	2.162139	3.493167
H	2.237764	2.392674	-3.997340
H	1.595075	1.194811	-2.858327
H	1.396868	2.928746	-2.532328
H	0.537422	1.611274	-0.578322

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	1.804410
S1	N13	1.660063
S1	O5	1.443405
S1	O6	1.440017
F2	C23	1.331631
F3	C23	1.331098
F4	C23	1.335676
O7	C29	1.425805
O7	C22	1.320833
O8	C22	1.195593
O9	C24	1.203355
O10	C30	1.418896
O10	C26	1.320827
O11	C31	1.421771
O11	C27	1.318903
N12	C19	1.320147
N12	C17	1.308255
N13	C24	1.373575
N13	H45	1.026576
N14	C24	1.386672
N14	C25	1.375436
N14	H34	1.008885
N15	C26	1.324614
N15	C25	1.321141
N16	C27	1.328875
N16	C25	1.323023
C17	C18	1.389556
C18	C22	1.495206
C18	C20	1.386177
C19	C23	1.507275
C19	C21	1.383438
C20	C21	1.385757
C20	H32	1.081708
C21	H33	1.079845
C26	C28	1.390506
C27	C28	1.385294
C28	H35	1.078949
C29	H38	1.089995
C29	H37	1.089347
C29	H36	1.085934
C30	H40	1.090250
C30	H41	1.090196
C30	H39	1.086634
C31	H43	1.090672
C31	H44	1.090596
C31	H42	1.086145

Total SCF energy

	Value	Units
Total Energy	-2078.32125294	Eh
Nuclear Repulsion	3579.88516928	Eh
Electronic Energy	-5658.20642222	Eh
One Electron Energy	-9978.67693156	Eh
Two Electron Energy	4320.47050934	Eh
Potential Energy	-4149.60403130	Eh
Kinetic Energy	2071.28277836	Eh
Virial Ratio	2.00339812
Dispersion correction	-0.024252706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.75591	-1.23675	0.51916
y	18.61964	-19.56547	-0.94583
z	5.76074	-4.72279	1.03796
μ [Debye]			3.80546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32125294	Eh
Final Single Point Energy	-2078.34550564
Nuclear Repulsion	3579.88516928	Eh
Dispersion correction	-0.024252706	Eh

Report data

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