florasulam_CONF20_gas

Title:	florasulam_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H8F3N5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
florasulam_CONF20_gas
S	1.499555	-0.684264	1.743935
F	-3.541744	1.968017	2.028421
F	0.422606	1.857033	-0.639161
F	4.289548	-0.750105	-0.379658
O	1.947319	-1.917635	1.158260
O	1.575520	-0.378228	3.146233
O	-2.443602	-1.589211	-1.826227
N	-1.854314	-0.481533	0.039830
N	2.278395	0.563312	0.952823
N	-0.644290	-1.036769	0.147502
N	-0.986542	0.452916	1.820856
N	-3.917699	-0.086405	-0.906753
C	-0.187118	-0.440775	1.222308
C	-2.052123	0.419623	1.058078
C	2.340863	0.536834	-0.451663
C	-2.795961	-0.711482	-0.925090
C	-3.294527	1.090816	1.068112
C	1.401080	1.180067	-1.250552
C	3.358673	-0.152643	-1.103500
C	-4.178046	0.809715	0.080399
C	1.449316	1.156496	-2.627225
C	3.430897	-0.213498	-2.482014
C	2.472697	0.444592	-3.234774
C	-3.373641	-1.853443	-2.871595
H	2.125389	1.462370	1.393445
H	-5.140724	1.303038	0.042159
H	0.701225	1.679253	-3.206312
H	4.234404	-0.763550	-2.951158
H	2.525378	0.404934	-4.313828
H	-2.898529	-2.600242	-3.499868
H	-3.579546	-0.954685	-3.452492
H	-4.312490	-2.241564	-2.477915

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	O6	1.437313
S1	O5	1.436911
S1	N9	1.669999
S1	C13	1.782203
F2	C17	1.323930
F3	C18	1.337719
F4	C19	1.321906
O7	C16	1.306374
O7	C24	1.423933
N8	N10	1.335679
N8	C16	1.367716
N8	C14	1.374060
N9	C15	1.406124
N9	H25	1.012849
N10	C13	1.311268
N11	C13	1.340157
N11	C14	1.310878
N12	C20	1.358411
N12	C16	1.284272
C14	C17	1.412150
C15	C18	1.391102
C15	C19	1.391477
C17	C20	1.354696
C18	C21	1.377719
C19	C22	1.381745
C20	H26	1.082395
C21	C23	1.386806
C21	H27	1.080859
C22	H28	1.080869
C22	C23	1.384874
C23	H29	1.081067
C24	H30	1.085434
C24	H31	1.089773
C24	H32	1.089523

Total SCF energy

	Value	Units
Total Energy	-1659.32718061	Eh
Nuclear Repulsion	2400.93953218	Eh
Electronic Energy	-4060.26671279	Eh
One Electron Energy	-7052.81927513	Eh
Two Electron Energy	2992.55256234	Eh
Potential Energy	-3313.20157060	Eh
Kinetic Energy	1653.87438999	Eh
Virial Ratio	2.00329698
Dispersion correction	-0.016822648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98990	5.41401	-1.57589
y	-4.38283	5.07938	0.69656
z	-18.08396	15.20031	-2.88364
μ [Debye]			8.53833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32718061	Eh
Final Single Point Energy	-1659.34400326
Nuclear Repulsion	2400.93953218	Eh
Dispersion correction	-0.016822648	Eh

Report data

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