prosulfuron_CONF434_gas

Title:	prosulfuron_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427159
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_CONF434_gas
S	0.315523	-0.924239	0.724057
F	5.466348	-3.274868	-0.277966
F	5.050464	-1.240559	0.286055
F	5.517559	-1.713283	-1.761535
O	0.509137	-2.205947	0.091991
O	0.073409	-0.841469	2.150049
O	-0.466068	-0.160751	-2.105384
O	-4.574511	0.942381	2.553383
N	-1.054473	-0.182365	0.094398
N	-2.490791	0.652785	-1.531475
N	-4.565859	1.571192	-1.353824
N	-3.476739	0.772447	0.571229
N	-5.620489	1.720798	0.746896
C	2.536459	0.013626	-0.735967
C	2.653431	-1.217331	-1.597965
C	1.608977	0.218056	0.290803
C	3.396093	-2.393502	-0.957242
C	3.444543	1.048569	-0.964307
C	1.610856	1.382252	1.057462
C	4.855909	-2.150992	-0.676614
C	3.445400	2.212976	-0.221201
C	2.526807	2.382226	0.803327
C	-1.260599	0.066600	-1.230013
C	-3.541878	1.007500	-0.734926
C	-5.579183	1.912815	-0.562540
C	-4.545720	1.145052	1.259484
C	-6.745855	2.584236	-1.201594
C	-3.465745	0.304721	3.175610
H	1.671992	-1.568459	-1.901056
H	3.161432	-0.931966	-2.520178
H	2.912372	-2.695520	-0.028935
H	3.327310	-3.248959	-1.632632
H	4.174998	0.926713	-1.753787
H	0.896011	1.506334	1.859042
H	4.169478	2.986938	-0.438162
H	2.523380	3.283424	1.400700
H	-1.803318	0.047419	0.754107
H	-2.619380	0.854779	-2.512605
H	-6.943535	2.162654	-2.184694
H	-7.628547	2.507741	-0.573046
H	-6.520980	3.643315	-1.342761
H	-3.722751	0.232814	4.228206
H	-2.548934	0.885960	3.069631
H	-3.296867	-0.696410	2.777565

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	1.779205
S1	N9	1.680398
S1	O6	1.448766
S1	O5	1.442140
F2	C20	1.339647
F3	C20	1.339206
F4	C20	1.344033
O7	C23	1.203845
O8	C28	1.422371
O8	C26	1.309992
N9	C23	1.363281
N9	H37	1.024102
N10	C23	1.395659
N10	C24	1.365686
N10	H38	1.009927
N11	C25	1.330286
N11	C24	1.322619
N12	C24	1.328734
N12	C26	1.324858
N13	C25	1.324084
N13	C26	1.322633
C14	C15	1.507308
C14	C16	1.398668
C14	C18	1.395659
C15	C17	1.531487
C15	H30	1.090860
C15	H29	1.085531
C16	C19	1.393959
C17	C20	1.506196
C17	H32	1.092103
C17	H31	1.089475
C18	C21	1.381322
C18	H33	1.082447
C19	C22	1.379673
C19	H34	1.081171
C21	C22	1.386404
C21	H35	1.081840
C22	H36	1.081214
C25	C27	1.490074
C27	H41	1.091854
C27	H39	1.087793
C27	H40	1.086310
C28	H43	1.090694
C28	H44	1.090515
C28	H42	1.085901

Total SCF energy

	Value	Units
Total Energy	-1853.85656904	Eh
Nuclear Repulsion	2983.13234603	Eh
Electronic Energy	-4836.98891507	Eh
One Electron Energy	-8477.86468972	Eh
Two Electron Energy	3640.87577466	Eh
Potential Energy	-3701.29581145	Eh
Kinetic Energy	1847.43924242	Eh
Virial Ratio	2.00347363
Dispersion correction	-0.024322065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.55489	25.32015	-1.23474
y	15.32108	-13.72793	1.59315
z	1.35695	-1.59118	-0.23422
μ [Debye]			5.15776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85656904	Eh
Final Single Point Energy	-1853.8808911
Nuclear Repulsion	2983.13234603	Eh
Dispersion correction	-0.024322065	Eh

Report data

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