prosulfuron_CONF437_gas

Title:	prosulfuron_CONF437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427157
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_CONF437_gas
S	0.293898	-0.988852	0.691504
F	5.540177	-1.593572	-1.749040
F	5.499001	-3.233592	-0.352445
F	5.036589	-1.240999	0.313802
O	0.507896	-2.241317	0.009714
O	0.024434	-0.965704	2.114841
O	-0.448476	-0.133546	-2.121702
O	-4.602833	0.904060	2.517003
N	-1.069397	-0.229031	0.067148
N	-2.465597	0.695694	-1.545988
N	-4.523220	1.650518	-1.368294
N	-3.476316	0.775113	0.547346
N	-5.603718	1.760867	0.721276
C	2.528017	0.027002	-0.694624
C	2.666742	-1.162763	-1.609785
C	1.588786	0.177157	0.330966
C	3.421363	-2.355090	-1.014168
C	3.431783	1.076944	-0.864493
C	1.578681	1.301931	1.154346
C	4.872388	-2.101386	-0.698972
C	3.420931	2.202860	-0.064515
C	2.493313	2.316390	0.959502
C	-1.251190	0.075525	-1.249250
C	-3.520013	1.046995	-0.752507
C	-5.540105	1.990411	-0.581247
C	-4.548800	1.147177	1.230858
C	-6.707117	2.657323	-1.224426
C	-3.518512	0.223848	3.136553
H	1.693041	-1.514740	-1.935598
H	3.177920	-0.830569	-2.514354
H	2.928891	-2.709869	-0.109295
H	3.378372	-3.177786	-1.731111
H	4.169645	0.997545	-1.652442
H	0.856316	1.383419	1.954618
H	4.143786	2.989332	-0.235707
H	2.481741	3.185611	1.602396
H	-1.816577	0.001850	0.727848
H	-2.577087	0.931519	-2.521661
H	-7.289210	3.209185	-0.491668
H	-6.382485	3.317633	-2.025480
H	-7.356012	1.900725	-1.670085
H	-3.796870	0.120670	4.181086
H	-2.588989	0.790294	3.067555
H	-3.360985	-0.766108	2.707157

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	1.779410
S1	N9	1.680988
S1	O6	1.448805
S1	O5	1.441978
F2	C20	1.344046
F3	C20	1.339633
F4	C20	1.339007
O7	C23	1.203841
O8	C28	1.422070
O8	C26	1.310036
N9	C23	1.363344
N9	H37	1.023772
N10	C23	1.395510
N10	C24	1.365583
N10	H38	1.009941
N11	C25	1.330047
N11	C24	1.322822
N12	C24	1.328701
N12	C26	1.325082
N13	C25	1.324124
N13	C26	1.322551
C14	C15	1.507417
C14	C16	1.398762
C14	C18	1.395717
C15	C17	1.531619
C15	H30	1.090826
C15	H29	1.085420
C16	C19	1.393978
C17	C20	1.506382
C17	H32	1.092101
C17	H31	1.089583
C18	C21	1.381220
C18	H33	1.082408
C19	C22	1.379726
C19	H34	1.081151
C21	C22	1.386353
C21	H35	1.081834
C22	H36	1.081199
C25	C27	1.490090
C27	H41	1.091841
C27	H40	1.087696
C27	H39	1.086425
C28	H43	1.090704
C28	H44	1.090508
C28	H42	1.085900

Total SCF energy

	Value	Units
Total Energy	-1853.85656178	Eh
Nuclear Repulsion	2983.80351813	Eh
Electronic Energy	-4837.66007991	Eh
One Electron Energy	-8479.20133736	Eh
Two Electron Energy	3641.54125745	Eh
Potential Energy	-3701.29362967	Eh
Kinetic Energy	1847.43706789	Eh
Virial Ratio	2.00347481
Dispersion correction	-0.024329871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.67072	25.42862	-1.24209
y	15.07544	-13.50699	1.56845
z	1.57277	-1.76197	-0.18920
μ [Debye]			5.10809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85656178	Eh
Final Single Point Energy	-1853.88089165
Nuclear Repulsion	2983.80351813	Eh
Dispersion correction	-0.024329871	Eh

Report data

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