prosulfuron_CONF495_gas

Title:	prosulfuron_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427128
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_CONF495_gas
S	1.115460	1.515692	1.676063
F	0.373909	-3.032664	-1.242315
F	1.684325	-3.775586	0.293738
F	2.088662	-4.223056	-1.774012
O	1.124019	0.288747	2.446521
O	1.082588	2.794128	2.339023
O	-0.063907	3.290802	-0.452425
O	-3.225966	-1.940627	1.149489
N	-0.246243	1.340330	0.711534
N	-1.948664	2.072635	-0.696695
N	-4.016543	1.217365	-1.099741
N	-2.517211	0.036872	0.276900
N	-4.664609	-0.829166	-0.133544
C	2.804119	0.378229	-0.232883
C	2.046134	-0.921515	-0.112445
C	2.448637	1.521680	0.500199
C	2.503370	-2.019463	-1.063957
C	3.889696	0.506899	-1.091728
C	3.129381	2.721903	0.367141
C	1.662391	-3.265811	-0.943896
C	4.585912	1.700186	-1.223389
C	4.206795	2.812810	-0.497777
C	-0.686871	2.308935	-0.150562
C	-2.851262	1.068310	-0.490960
C	-4.890252	0.239151	-0.882421
C	-3.462896	-0.882690	0.415721
C	-6.216911	0.343610	-1.552875
C	-1.942710	-2.104733	1.739997
H	2.118405	-1.276563	0.915268
H	0.986981	-0.721681	-0.291411
H	2.452025	-1.686257	-2.103274
H	3.539992	-2.301530	-0.865766
H	4.213889	-0.338932	-1.681398
H	2.813938	3.585682	0.933404
H	5.426154	1.752965	-1.902933
H	4.737012	3.749066	-0.601986
H	-0.862106	0.544700	0.903896
H	-2.271111	2.807312	-1.310105
H	-6.164604	-0.131641	-2.534579
H	-6.980715	-0.173003	-0.977553
H	-6.494749	1.383591	-1.704742
H	-1.997263	-3.032315	2.301949
H	-1.695129	-1.288998	2.420281
H	-1.162388	-2.192710	0.983632

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	1.777654
S1	N9	1.677886
S1	O5	1.448818
S1	O6	1.440484
F2	C20	1.342981
F3	C20	1.338689
F4	C20	1.336831
O7	C23	1.201361
O8	C28	1.422103
O8	C26	1.309115
N9	C23	1.369510
N9	H37	1.024362
N10	C23	1.395070
N10	C24	1.365899
N10	H38	1.009948
N11	C25	1.329473
N11	C24	1.323145
N12	C24	1.328557
N12	C26	1.326343
N13	C25	1.324021
N13	C26	1.322373
C14	C15	1.509431
C14	C16	1.404015
C14	C18	1.390197
C15	C17	1.523132
C15	H30	1.092597
C15	H29	1.089714
C16	C19	1.386237
C17	C20	1.508325
C17	H31	1.092631
C17	H32	1.092441
C18	C21	1.387799
C18	H33	1.080852
C19	C22	1.384618
C19	H34	1.079941
C21	C22	1.381367
C21	H35	1.081930
C22	H36	1.081002
C25	C27	1.490116
C27	H39	1.091944
C27	H41	1.087115
C27	H40	1.086867
C28	H43	1.090645
C28	H44	1.090289
C28	H42	1.085898

Total SCF energy

	Value	Units
Total Energy	-1853.85686653	Eh
Nuclear Repulsion	3037.99350396	Eh
Electronic Energy	-4891.85037049	Eh
One Electron Energy	-8586.93502854	Eh
Two Electron Energy	3695.08465806	Eh
Potential Energy	-3701.29012581	Eh
Kinetic Energy	1847.43325929	Eh
Virial Ratio	2.00347704
Dispersion correction	-0.024316305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07608	5.38677	0.31070
y	10.39361	-10.63852	-0.24490
z	-2.86714	1.47624	-1.39090
μ [Debye]			3.67560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85686653	Eh
Final Single Point Energy	-1853.88118283
Nuclear Repulsion	3037.99350396	Eh
Dispersion correction	-0.024316305	Eh

Report data

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