prosulfuron_CONF478_gas

Title:	prosulfuron_CONF478_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427139
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_CONF478_gas
S	0.625803	-0.256594	1.131367
F	4.970300	-3.899161	-0.256043
F	4.801300	-2.953945	-2.184513
F	3.070969	-3.851277	-1.272745
O	0.892288	-1.635409	0.804969
O	0.363996	0.132790	2.502527
O	-0.175733	-0.184466	-1.800236
O	-4.460099	1.360913	2.562213
N	-0.769123	0.261811	0.352973
N	-2.298284	0.456875	-1.389176
N	-4.514012	0.977516	-1.376581
N	-3.319971	0.913623	0.648460
N	-5.610289	1.440986	0.655724
C	2.798009	0.424494	-0.521926
C	2.925715	-0.935700	-1.157053
C	1.885673	0.808266	0.465983
C	3.858482	-1.826872	-0.334184
C	3.722457	1.392672	-0.919083
C	1.903439	2.086670	1.021172
C	4.170055	-3.136266	-1.012640
C	3.746459	2.664620	-0.379710
C	2.830775	3.017722	0.599554
C	-1.000616	0.140608	-0.986534
C	-3.409812	0.793930	-0.671091
C	-5.586713	1.302907	-0.661514
C	-4.452412	1.233190	1.258499
C	-6.854335	1.554371	-1.402924
C	-3.255377	1.134613	3.283476
H	1.961860	-1.412491	-1.295213
H	3.345348	-0.787214	-2.153377
H	4.805741	-1.315455	-0.145252
H	3.410188	-2.041738	0.636435
H	4.443263	1.127489	-1.682938
H	1.195326	2.351589	1.793731
H	4.482964	3.379618	-0.721563
H	2.840819	4.006919	1.035849
H	-1.552642	0.534647	0.954172
H	-2.447916	0.379570	-2.385052
H	-6.915091	2.612979	-1.663713
H	-6.883902	0.984512	-2.328119
H	-7.716302	1.318827	-0.784146
H	-2.880510	0.120223	3.143752
H	-3.509145	1.281012	4.329068
H	-2.474667	1.842012	3.001643

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	1.778745
S1	N9	1.679422
S1	O6	1.449221
S1	O5	1.441763
F2	C20	1.339716
F3	C20	1.343502
F4	C20	1.336744
O7	C23	1.203418
O8	C28	1.422247
O8	C26	1.309978
N9	C23	1.364756
N9	H37	1.024589
N10	C23	1.395022
N10	C24	1.365557
N10	H38	1.010017
N11	C25	1.329619
N11	C24	1.323132
N12	C24	1.328011
N12	C26	1.325403
N13	C25	1.324665
N13	C26	1.321815
C14	C15	1.506593
C14	C16	1.398428
C14	C18	1.396319
C15	C17	1.530149
C15	H30	1.091238
C15	H29	1.084174
C16	C19	1.393868
C17	C20	1.507280
C17	H31	1.092951
C17	H32	1.090521
C18	C21	1.381793
C18	H33	1.083216
C19	C22	1.380062
C19	H34	1.080950
C21	C22	1.386404
C21	H35	1.081908
C22	H36	1.081187
C25	C27	1.489895
C27	H39	1.091949
C27	H40	1.087014
C27	H41	1.086901
C28	H44	1.090574
C28	H42	1.090429
C28	H43	1.085861

Total SCF energy

	Value	Units
Total Energy	-1853.85771610	Eh
Nuclear Repulsion	2955.34675703	Eh
Electronic Energy	-4809.20447313	Eh
One Electron Energy	-8422.23772507	Eh
Two Electron Energy	3613.03325194	Eh
Potential Energy	-3701.29429064	Eh
Kinetic Energy	1847.43657454	Eh
Virial Ratio	2.00347570
Dispersion correction	-0.023503016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76233	18.98845	-0.77389
y	23.95163	-21.63885	2.31278
z	5.08913	-5.12103	-0.03189
μ [Debye]			6.19953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8577161	Eh
Final Single Point Energy	-1853.88121912
Nuclear Repulsion	2955.34675703	Eh
Dispersion correction	-0.023503016	Eh

Report data

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