prosulfuron_CONF455_gas

Title:	prosulfuron_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427147
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_CONF455_gas
S	1.023264	0.664866	1.658741
F	4.551646	-2.217731	-0.282765
F	3.541472	-3.291015	-1.852160
F	3.887173	-4.235362	0.053470
O	0.954719	-0.713695	2.099872
O	1.200927	1.726254	2.616890
O	-0.093170	3.002402	0.138824
O	-6.466255	1.010596	-0.983462
N	-0.441245	0.866474	0.853669
N	-2.127882	2.091069	-0.190580
N	-2.926988	-0.004349	0.430933
N	-4.303402	1.593616	-0.611985
N	-5.179957	-0.508299	0.007823
C	2.396982	-0.088580	-0.650359
C	1.634095	-1.384568	-0.770299
C	2.222188	0.861575	0.362713
C	2.224931	-2.580108	-0.015021
C	3.341715	0.207017	-1.628948
C	2.961646	2.037189	0.399859
C	3.553585	-3.074344	-0.524866
C	4.089517	1.371433	-1.599069
C	3.905126	2.288775	-0.578980
C	-0.811479	2.049042	0.277519
C	-3.142430	1.183882	-0.112869
C	-3.987419	-0.816451	0.469156
C	-5.277340	0.708736	-0.523117
C	-3.780949	-2.166509	1.064508
C	-6.664927	2.292114	-1.563458
H	0.608115	-1.266853	-0.426295
H	1.553984	-1.631620	-1.830215
H	2.323973	-2.348442	1.044466
H	1.519288	-3.410654	-0.089009
H	3.493701	-0.498338	-2.435946
H	2.789792	2.758575	1.184666
H	4.816376	1.560795	-2.377664
H	4.479382	3.204300	-0.549053
H	-1.148079	0.129499	0.954063
H	-2.375599	2.971730	-0.617786
H	-4.731921	-2.660457	1.239327
H	-3.190362	-2.781863	0.383523
H	-3.222097	-2.095441	1.996491
H	-6.467992	3.091875	-0.849411
H	-7.709042	2.318614	-1.861618
H	-6.030911	2.440013	-2.437777

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	1.776458
S1	N9	1.683322
S1	O5	1.449043
S1	O6	1.440888
F2	C20	1.337357
F3	C20	1.344917
F4	C20	1.339297
O7	C23	1.201707
O8	C28	1.420618
O8	C26	1.310174
N9	C23	1.366561
N9	H37	1.026073
N10	C23	1.397784
N10	C24	1.363208
N10	H38	1.009669
N11	C25	1.336220
N11	C24	1.324398
N12	C24	1.328478
N12	C26	1.318888
N13	C26	1.331373
N13	C25	1.315269
C14	C15	1.508631
C14	C16	1.399879
C14	C18	1.391953
C15	C17	1.532595
C15	H30	1.091272
C15	H29	1.088499
C16	C19	1.389333
C17	C20	1.506497
C17	H32	1.092343
C17	H31	1.089032
C18	C21	1.384184
C18	H33	1.082530
C19	C22	1.382597
C19	H34	1.079747
C21	C22	1.384232
C21	H35	1.081847
C22	H36	1.081134
C25	C27	1.489876
C27	H40	1.091418
C27	H41	1.089017
C27	H39	1.085769
C28	H44	1.090084
C28	H42	1.090075
C28	H43	1.086176

Total SCF energy

	Value	Units
Total Energy	-1853.85741025	Eh
Nuclear Repulsion	2971.02908959	Eh
Electronic Energy	-4824.88649985	Eh
One Electron Energy	-8453.69139119	Eh
Two Electron Energy	3628.80489135	Eh
Potential Energy	-3701.30011099	Eh
Kinetic Energy	1847.44270074	Eh
Virial Ratio	2.00347221
Dispersion correction	-0.023391601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.71037	22.00159	-1.70879
y	10.49388	-10.04336	0.45052
z	-4.63994	3.04079	-1.59915
μ [Debye]			6.05791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85741025	Eh
Final Single Point Energy	-1853.88080185
Nuclear Repulsion	2971.02908959	Eh
Dispersion correction	-0.023391601	Eh

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