prosulfuron_CONF415_gas

Title:	prosulfuron_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427178
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_CONF415_gas
S	1.185553	1.712072	-1.450596
F	1.641305	-3.705717	0.665730
F	-0.100626	-2.570101	0.106880
F	0.303218	-2.965430	2.183931
O	0.990880	3.111369	-1.738522
O	1.189985	0.738948	-2.525223
O	0.199249	2.675550	1.228345
O	-3.220533	-1.572069	-1.934777
N	-0.043386	1.155823	-0.452133
N	-1.638275	1.361513	1.230206
N	-3.652616	0.337912	1.503479
N	-2.359553	-0.128479	-0.404170
N	-4.449905	-1.166711	-0.123281
C	3.119362	0.297478	-0.022140
C	2.398796	-1.016076	-0.185860
C	2.646341	1.540556	-0.452789
C	1.679914	-1.385906	1.114735
C	4.324989	0.288791	0.673385
C	3.335182	2.716253	-0.182726
C	0.882626	-2.660121	1.017620
C	5.027373	1.451992	0.938390
C	4.528469	2.672320	0.515019
C	-0.435211	1.810977	0.686289
C	-2.577513	0.489814	0.751087
C	-4.559477	-0.507831	1.018202
C	-3.332393	-0.938041	-0.795557
C	-5.795882	-0.707894	1.825615
C	-2.056605	-1.371107	-2.727781
H	1.705901	-0.994320	-1.021838
H	3.137327	-1.783627	-0.424440
H	2.402926	-1.499535	1.925543
H	1.003136	-0.585254	1.415443
H	4.722911	-0.661327	1.010527
H	2.936235	3.663254	-0.515025
H	5.964209	1.402907	1.477240
H	5.062876	3.588638	0.723685
H	-0.695362	0.478327	-0.862774
H	-1.890957	1.815070	2.096559
H	-6.411958	-1.495838	1.403144
H	-5.540198	-0.950315	2.856336
H	-6.372174	0.217996	1.851767
H	-1.157491	-1.713678	-2.216711
H	-1.930681	-0.325339	-3.010239
H	-2.207418	-1.967344	-3.622687

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	1.777340
S1	N9	1.678283
S1	O6	1.449763
S1	O5	1.441815
F2	C20	1.338914
F3	C20	1.343256
F4	C20	1.337613
O7	C23	1.201603
O8	C28	1.422663
O8	C26	1.308559
N9	C23	1.370678
N9	H37	1.026011
N10	C23	1.394714
N10	C24	1.368058
N10	H38	1.010015
N11	C25	1.331605
N11	C24	1.320990
N12	C24	1.328312
N12	C26	1.324761
N13	C26	1.324039
N13	C25	1.322540
C14	C15	1.507131
C14	C16	1.398017
C14	C18	1.391893
C15	C17	1.531376
C15	H30	1.091551
C15	H29	1.086018
C16	C19	1.389136
C17	C20	1.506228
C17	H31	1.092276
C17	H32	1.090641
C18	C21	1.384416
C18	H33	1.083850
C19	C22	1.383008
C19	H34	1.079996
C21	C22	1.384684
C21	H35	1.081864
C22	H36	1.081097
C25	C27	1.490181
C27	H41	1.090903
C27	H40	1.089279
C27	H39	1.085766
C28	H43	1.090537
C28	H42	1.089474
C28	H44	1.085864

Total SCF energy

	Value	Units
Total Energy	-1853.85735726	Eh
Nuclear Repulsion	3111.28587713	Eh
Electronic Energy	-4965.14323439	Eh
One Electron Energy	-8733.57380454	Eh
Two Electron Energy	3768.43057015	Eh
Potential Energy	-3701.29767197	Eh
Kinetic Energy	1847.44031472	Eh
Virial Ratio	2.00347348
Dispersion correction	-0.026248843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15438	1.63343	0.47906
y	7.48802	-7.92886	-0.44084
z	-0.09853	1.06439	0.96587
μ [Debye]			2.96066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85735726	Eh
Final Single Point Energy	-1853.8836061
Nuclear Repulsion	3111.28587713	Eh
Dispersion correction	-0.026248843	Eh

Report data

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