flazasulfuron_CONF142_gas

Title:	flazasulfuron_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428979
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF142_gas
S	-1.196127	-1.289888	-0.862674
F	-2.744278	-2.871846	2.020800
F	-4.775226	-2.232467	1.745156
F	-3.577089	-2.728074	0.037114
O	-2.043014	-1.461934	-2.008060
O	-0.641378	-2.400767	-0.119955
O	-0.824180	1.168806	-2.672871
O	3.714212	-0.747468	1.249860
O	5.232620	3.274973	-0.504539
N	0.119425	-0.366224	-1.246713
N	-1.638666	0.998391	0.366365
N	1.252759	1.554758	-1.889978
N	2.474886	0.370295	-0.306092
N	3.239973	2.414239	-1.201672
C	-2.064933	-0.242614	0.344363
C	-3.085025	-0.718321	1.171189
C	-3.664213	0.199359	2.036823
C	-3.541745	-2.154183	1.231288
C	-3.226372	1.511890	2.048327
C	0.083823	0.801067	-1.983865
C	-2.201607	1.865923	1.191623
C	2.363916	1.429551	-1.093196
C	3.564644	0.290866	0.449826
C	4.321567	2.320583	-0.443459
C	4.552531	1.261351	0.427768
C	2.710429	-1.753997	1.264539
C	5.018211	4.360624	-1.392376
H	0.948338	-0.497188	-0.652448
H	-4.457997	-0.104415	2.704358
H	-3.669688	2.240148	2.712122
H	-1.814669	2.877084	1.163484
H	1.238202	2.388909	-2.457292
H	5.438904	1.197699	1.039664
H	1.745578	-1.365810	1.593288
H	2.586690	-2.222940	0.287795
H	3.053362	-2.499566	1.976224
H	4.959198	4.029368	-2.429532
H	5.877911	5.013665	-1.268838
H	4.107105	4.908574	-1.150624

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	C15	1.818941
S1	N10	1.652670
S1	O6	1.446869
S1	O5	1.434826
F2	C18	1.332037
F3	C18	1.338531
F4	C18	1.325387
O7	C20	1.197677
O8	C26	1.421582
O8	C23	1.319304
O9	C27	1.418754
O9	C24	1.320836
N10	C20	1.381025
N10	H28	1.028299
N11	C21	1.323089
N11	C15	1.312357
N12	C20	1.394014
N12	C22	1.373029
N12	H32	1.008893
N13	C23	1.328643
N13	C22	1.324338
N14	C24	1.324199
N14	C22	1.322442
C15	C16	1.396612
C16	C18	1.507947
C16	C17	1.388135
C17	C19	1.383682
C17	H29	1.080729
C19	C21	1.381819
C19	H30	1.080515
C21	H31	1.083032
C23	C25	1.385008
C24	C25	1.390810
C25	H33	1.078946
C26	H34	1.090735
C26	H35	1.090526
C26	H36	1.086265
C27	H37	1.090369
C27	H39	1.090324
C27	H38	1.086650

Total SCF energy

	Value	Units
Total Energy	-1850.41151436	Eh
Nuclear Repulsion	2885.04187311	Eh
Electronic Energy	-4735.45338747	Eh
One Electron Energy	-8280.80417296	Eh
Two Electron Energy	3545.35078549	Eh
Potential Energy	-3694.61522658	Eh
Kinetic Energy	1844.20371223	Eh
Virial Ratio	2.00336612
Dispersion correction	-0.020473036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.36243	-28.27819	1.08424
y	22.23307	-20.04715	2.18592
z	0.00347	1.85013	1.85360
μ [Debye]			7.78872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41151436	Eh
Final Single Point Energy	-1850.4319874
Nuclear Repulsion	2885.04187311	Eh
Dispersion correction	-0.020473036	Eh

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