prosulfuron_CONF411_gas

Title:	prosulfuron_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427182
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_CONF411_gas
S	1.110739	0.952940	-1.648337
F	2.883433	-4.305137	0.186935
F	0.932069	-3.421335	0.414389
F	2.297989	-3.452062	2.075853
O	1.109016	1.933191	-2.704777
O	1.139745	-0.462221	-1.965326
O	-0.094773	3.304592	-0.205841
O	-3.454836	-2.012176	-0.670378
N	-0.286093	1.095271	-0.729554
N	-2.040990	2.259722	0.262781
N	-4.157433	1.601786	0.779640
N	-2.677181	0.076229	-0.226138
N	-4.872302	-0.588497	0.291222
C	2.732194	0.533434	0.577401
C	2.052200	-0.765612	0.925216
C	2.404935	1.359346	-0.502297
C	2.789556	-1.957571	0.311743
C	3.788525	0.944559	1.385403
C	3.088287	2.542802	-0.751328
C	2.225967	-3.284556	0.746591
C	4.488418	2.113483	1.138750
C	4.137261	2.918063	0.067859
C	-0.740606	2.292265	-0.241799
C	-2.984711	1.271467	0.268191
C	-5.067386	0.629866	0.767618
C	-3.660446	-0.811001	-0.193790
C	-6.405739	0.951760	1.338481
C	-2.173765	-2.336092	-1.198640
H	2.049432	-0.854680	2.013057
H	1.008856	-0.769995	0.618624
H	2.746938	-1.899950	-0.775771
H	3.844335	-1.932204	0.595232
H	4.061820	0.329828	2.235006
H	2.794901	3.171034	-1.579251
H	5.303982	2.398206	1.790158
H	4.668904	3.839023	-0.126775
H	-0.943857	0.309290	-0.760321
H	-2.354088	3.140320	0.645668
H	-6.305052	1.245782	2.383480
H	-6.842209	1.801032	0.812856
H	-7.073490	0.098703	1.266594
H	-1.396163	-2.276744	-0.437340
H	-1.902756	-1.693029	-2.036626
H	-2.251970	-3.361731	-1.545973

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	1.775814
S1	N9	1.677963
S1	O6	1.450519
S1	O5	1.441166
F2	C20	1.336810
F3	C20	1.342847
F4	C20	1.341709
O7	C23	1.201332
O8	C28	1.423069
O8	C26	1.308523
N9	C23	1.370139
N9	H37	1.025362
N10	C23	1.395227
N10	C24	1.366487
N10	H38	1.009993
N11	C25	1.331461
N11	C24	1.321351
N12	C24	1.329485
N12	C26	1.324777
N13	C26	1.324137
N13	C25	1.322656
C14	C15	1.506946
C14	C16	1.398205
C14	C18	1.392022
C15	C17	1.529970
C15	H29	1.091485
C15	H30	1.087467
C16	C19	1.389084
C17	C20	1.505860
C17	H32	1.092505
C17	H31	1.089873
C18	C21	1.384583
C18	H33	1.083702
C19	C22	1.382836
C19	H34	1.079911
C21	C22	1.384727
C21	H35	1.081917
C22	H36	1.081062
C25	C27	1.490198
C27	H39	1.090234
C27	H40	1.089977
C27	H41	1.085710
C28	H43	1.090503
C28	H42	1.089846
C28	H44	1.085676

Total SCF energy

	Value	Units
Total Energy	-1853.85960037	Eh
Nuclear Repulsion	3026.40516807	Eh
Electronic Energy	-4880.26476844	Eh
One Electron Energy	-8563.95276089	Eh
Two Electron Energy	3683.68799246	Eh
Potential Energy	-3701.29956139	Eh
Kinetic Energy	1847.43996102	Eh
Virial Ratio	2.00347488
Dispersion correction	-0.024498339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57278	8.62590	0.05312
y	13.57082	-13.11234	0.45849
z	2.99045	-1.74861	1.24184
μ [Debye]			3.36746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85960037	Eh
Final Single Point Energy	-1853.88409871
Nuclear Repulsion	3026.40516807	Eh
Dispersion correction	-0.024498339	Eh

Report data

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