prosulfuron_CONF436_gas

Title:	prosulfuron_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427158
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_CONF436_gas
S	0.355039	-0.777132	-1.140067
F	5.804870	-1.794015	0.628637
F	5.104829	-1.112149	-1.289432
F	5.595730	-3.186894	-1.001848
O	-0.035664	-0.512654	-2.507659
O	0.612735	-2.126941	-0.701026
O	-0.088057	-0.446267	1.822522
O	-6.480881	1.767168	2.052535
N	-0.938555	-0.141793	-0.267179
N	-2.191307	0.335683	1.638658
N	-3.457679	0.750918	-0.268724
N	-4.331108	1.051938	1.895306
N	-5.673351	1.476763	0.001272
C	2.732909	-0.017009	0.171144
C	2.938951	-1.345618	0.853201
C	1.693885	0.311963	-0.705589
C	3.610200	-2.423938	-0.002030
C	3.672546	0.984650	0.419942
C	1.619513	1.563419	-1.315127
C	5.026684	-2.124288	-0.416705
C	3.600728	2.232941	-0.167082
C	2.570602	2.526521	-1.047215
C	-0.990574	-0.122596	1.093541
C	-3.359512	0.723567	1.051017
C	-4.645727	1.134175	-0.745369
C	-5.456297	1.419648	1.313188
C	-4.793164	1.190262	-2.226674
C	-6.341594	1.733955	3.465672
H	3.541092	-1.170577	1.745833
H	1.995124	-1.745463	1.209578
H	3.624540	-3.352701	0.572521
H	3.024583	-2.626521	-0.898279
H	4.488718	0.766860	1.096830
H	0.817845	1.784277	-2.006265
H	4.355295	2.975080	0.057261
H	2.508780	3.494945	-1.524123
H	-1.764357	0.158265	-0.796330
H	-2.198694	0.344747	2.648178
H	-4.354336	0.309162	-2.692301
H	-5.838909	1.277309	-2.506425
H	-4.257649	2.058195	-2.615908
H	-6.115604	0.729668	3.824283
H	-7.301107	2.054643	3.861023
H	-5.559782	2.411707	3.808803

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	1.779721
S1	N9	1.684926
S1	O5	1.446688
S1	O6	1.442619
F2	C20	1.344393
F3	C20	1.338725
F4	C20	1.339902
O7	C23	1.204456
O8	C28	1.420373
O8	C26	1.310411
N9	C23	1.361849
N9	H37	1.025663
N10	C23	1.396042
N10	C24	1.363994
N10	H38	1.009588
N11	C25	1.336239
N11	C24	1.323670
N12	C24	1.328401
N12	C26	1.319137
N13	C26	1.330976
N13	C25	1.315618
C14	C15	1.507600
C14	C16	1.398733
C14	C18	1.395757
C15	C17	1.531264
C15	H29	1.090874
C15	H30	1.085214
C16	C19	1.393991
C17	C20	1.506045
C17	H31	1.092207
C17	H32	1.089610
C18	C21	1.381298
C18	H33	1.082472
C19	C22	1.379823
C19	H34	1.081259
C21	C22	1.386356
C21	H35	1.081883
C22	H36	1.081253
C25	C27	1.489680
C27	H41	1.091598
C27	H39	1.088906
C27	H40	1.086011
C28	H44	1.090099
C28	H42	1.090076
C28	H43	1.086190

Total SCF energy

	Value	Units
Total Energy	-1853.85754806	Eh
Nuclear Repulsion	2945.33184456	Eh
Electronic Energy	-4799.18939262	Eh
One Electron Energy	-8402.67026125	Eh
Two Electron Energy	3603.48086862	Eh
Potential Energy	-3701.29387658	Eh
Kinetic Energy	1847.43632851	Eh
Virial Ratio	2.00347575
Dispersion correction	-0.023175949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.89095	26.30732	-1.58363
y	14.84567	-13.20461	1.64106
z	6.69613	-5.38218	1.31396
μ [Debye]			6.69002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85754806	Eh
Final Single Point Energy	-1853.88072401
Nuclear Repulsion	2945.33184456	Eh
Dispersion correction	-0.023175949	Eh

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