prosulfuron_CONF414_gas

Title:	prosulfuron_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427179
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF414_gas
S	1.236076	1.469608	1.672025
F	-0.148816	-2.468505	-0.534005
F	1.568248	-3.529603	-1.282970
F	0.221415	-2.553521	-2.652834
O	1.271451	0.337125	2.576411
O	1.056032	2.804878	2.185213
O	0.170209	2.840064	-0.792182
O	-3.160001	-1.857120	1.777442
N	-0.026277	1.076783	0.637958
N	-1.679905	1.550927	-0.929011
N	-3.710628	0.587186	-1.285713
N	-2.351380	-0.179615	0.473320
N	-4.457090	-1.158146	0.107983
C	3.115977	0.304140	-0.027241
C	2.390796	-1.016710	-0.056909
C	2.663850	1.461577	0.613348
C	1.635823	-1.169346	-1.380437
C	4.299590	0.407177	-0.752372
C	3.350063	2.665417	0.514745
C	0.820915	-2.433377	-1.462910
C	4.999354	1.597886	-0.848536
C	4.520332	2.734321	-0.218813
C	-0.452714	1.904050	-0.368146
C	-2.606509	0.614637	-0.559623
C	-4.605169	-0.322863	-0.907504
C	-3.313175	-1.044150	0.763396
C	-5.859795	-0.416887	-1.706072
C	-1.962737	-1.791277	2.543315
H	3.128997	-1.815362	0.035970
H	1.719969	-1.127535	0.790048
H	0.965199	-0.322883	-1.534687
H	2.337973	-1.162912	-2.217064
H	4.682362	-0.476062	-1.250455
H	2.966829	3.546281	1.008384
H	5.918746	1.636285	-1.417466
H	5.052663	3.672244	-0.294220
H	-0.672248	0.347852	0.961483
H	-1.961228	2.135985	-1.702782
H	-6.196817	0.570973	-2.012877
H	-5.668847	-0.990605	-2.615118
H	-6.638906	-0.923581	-1.143670
H	-2.080786	-2.527981	3.332251
H	-1.817668	-0.807134	2.990097
H	-1.088011	-2.044290	1.944851

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	C16	1.777470
S1	N9	1.678434
S1	O5	1.449718
S1	O6	1.441778
F2	C20	1.343308
F3	C20	1.338879
F4	C20	1.337817
O7	C23	1.201650
O8	C28	1.422792
O8	C26	1.308691
N9	C23	1.370571
N9	H37	1.026298
N10	C23	1.394727
N10	C24	1.368094
N10	H38	1.010028
N11	C25	1.330953
N11	C24	1.321756
N12	C24	1.327742
N12	C26	1.325373
N13	C26	1.323292
N13	C25	1.323193
C14	C15	1.507121
C14	C16	1.398011
C14	C18	1.391895
C15	C17	1.531342
C15	H29	1.091518
C15	H30	1.086106
C16	C19	1.389187
C17	C20	1.506204
C17	H32	1.092246
C17	H31	1.090885
C18	C21	1.384451
C18	H33	1.083841
C19	C22	1.382890
C19	H34	1.080032
C21	C22	1.384737
C21	H35	1.081868
C22	H36	1.081093
C25	C27	1.490180
C27	H40	1.091778
C27	H39	1.087925
C27	H41	1.086300
C28	H43	1.090503
C28	H44	1.089642
C28	H42	1.085858

Total SCF energy

	Value	Units
Total Energy	-1853.85726777	Eh
Nuclear Repulsion	3112.70515246	Eh
Electronic Energy	-4966.56242023	Eh
One Electron Energy	-8736.41613905	Eh
Two Electron Energy	3769.85371882	Eh
Potential Energy	-3701.29724192	Eh
Kinetic Energy	1847.43997415	Eh
Virial Ratio	2.00347361
Dispersion correction	-0.026294961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95698	1.42351	0.46653
y	7.13560	-7.44722	-0.31161
z	1.32105	-2.37251	-1.05146
μ [Debye]			3.02924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85726777	Eh
Final Single Point Energy	-1853.88356273
Nuclear Repulsion	3112.70515246	Eh
Dispersion correction	-0.026294961	Eh

Report data

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