prosulfuron_CONF484_gas

Title:	prosulfuron_CONF484_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427133
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_CONF484_gas
S	0.818695	0.250103	1.303014
F	3.414538	-3.789706	0.058275
F	5.344531	-3.370719	0.918561
F	5.038316	-3.156120	-1.202906
O	1.165307	-1.145047	1.414588
O	0.636720	1.057985	2.489558
O	-0.134986	-0.671992	-1.401612
O	-6.753191	0.706665	-1.097838
N	-0.668716	0.408182	0.529417
N	-2.274803	-0.041068	-1.098674
N	-3.269778	0.997801	0.730725
N	-4.516931	0.313971	-1.143855
N	-5.590857	1.345187	0.686980
C	2.822269	0.455487	-0.665830
C	3.037940	-1.029172	-0.805549
C	1.934615	1.096352	0.204141
C	4.075408	-1.522155	0.205794
C	3.629341	1.284273	-1.447615
C	1.864735	2.486104	0.283378
C	4.462999	-2.963029	-0.004103
C	3.563757	2.663051	-1.382785
C	2.674764	3.272370	-0.510838
C	-0.945825	-0.142904	-0.685618
C	-3.381656	0.445154	-0.466609
C	-4.414361	1.429631	1.269299
C	-5.579970	0.782610	-0.519418
C	-4.330785	2.057705	2.617547
C	-6.838499	0.114070	-2.386041
H	2.111004	-1.583261	-0.707865
H	3.402634	-1.206925	-1.818647
H	4.985323	-0.920126	0.141419
H	3.690045	-1.414731	1.220115
H	4.328079	0.818744	-2.131990
H	1.179509	2.955406	0.975477
H	4.208408	3.262057	-2.012271
H	2.615594	4.349877	-0.443805
H	-1.435208	0.830167	1.064928
H	-2.447374	-0.448310	-2.006295
H	-3.734921	1.443054	3.290851
H	-3.831522	3.025226	2.544464
H	-5.322056	2.207968	3.034124
H	-6.507222	-0.924343	-2.373800
H	-6.247057	0.660989	-3.120469
H	-7.889011	0.158152	-2.658478

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	1.780151
S1	N9	1.683993
S1	O6	1.446954
S1	O5	1.441885
F2	C20	1.336621
F3	C20	1.339634
F4	C20	1.343653
O7	C23	1.204177
O8	C28	1.420533
O8	C26	1.310261
N9	C23	1.362643
N9	H37	1.025843
N10	C23	1.395410
N10	C24	1.364200
N10	H38	1.009655
N11	C25	1.336641
N11	C24	1.323459
N12	C24	1.328428
N12	C26	1.318937
N13	C26	1.331168
N13	C25	1.315435
C14	C15	1.506734
C14	C16	1.398387
C14	C18	1.396223
C15	C17	1.530420
C15	H30	1.091314
C15	H29	1.084328
C16	C19	1.393762
C17	C20	1.506785
C17	H31	1.092945
C17	H32	1.090363
C18	C21	1.381859
C18	H33	1.083200
C19	C22	1.380268
C19	H34	1.081101
C21	C22	1.386315
C21	H35	1.081959
C22	H36	1.081210
C25	C27	1.489710
C27	H40	1.091193
C27	H39	1.089123
C27	H41	1.085695
C28	H43	1.090096
C28	H42	1.090044
C28	H44	1.086159

Total SCF energy

	Value	Units
Total Energy	-1853.85848345	Eh
Nuclear Repulsion	2921.81330423	Eh
Electronic Energy	-4775.67178768	Eh
One Electron Energy	-8355.55083853	Eh
Two Electron Energy	3579.87905085	Eh
Potential Energy	-3701.29189880	Eh
Kinetic Energy	1847.43341535	Eh
Virial Ratio	2.00347783
Dispersion correction	-0.022445002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14393	21.65489	-1.48904
y	22.19478	-20.29017	1.90462
z	-4.47852	3.09937	-1.37914
μ [Debye]			7.07463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85848345	Eh
Final Single Point Energy	-1853.88092845
Nuclear Repulsion	2921.81330423	Eh
Dispersion correction	-0.022445002	Eh

Report data

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