prosulfuron_CONF427_gas

Title:	prosulfuron_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427166
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_CONF427_gas
S	1.108444	1.799972	-1.303941
F	2.150623	-3.905422	-0.444094
F	2.682964	-3.689488	-2.519919
F	0.786548	-2.953985	-1.809160
O	1.078970	3.192901	-1.669389
O	1.113902	0.769946	-2.322055
O	-0.013098	3.041223	1.192062
O	-5.593862	-0.681052	2.172951
N	-0.248513	1.419899	-0.391776
N	-1.826253	1.701822	1.296327
N	-2.388160	-0.110707	-0.049454
N	-3.722132	0.541849	1.774375
N	-4.337220	-1.315633	0.452466
C	2.788061	0.267628	0.303804
C	2.065188	-1.012491	-0.029051
C	2.452747	1.539556	-0.171016
C	2.724702	-1.740546	-1.201496
C	3.891037	0.182858	1.148686
C	3.171362	2.669803	0.196489
C	2.085691	-3.072590	-1.495087
C	4.627888	1.299075	1.507138
C	4.266174	2.548821	1.033143
C	-0.629845	2.127883	0.712916
C	-2.664415	0.672275	0.981110
C	-3.260774	-1.098957	-0.271497
C	-4.517222	-0.462400	1.458614
C	-2.976062	-1.997685	-1.424204
C	-5.870681	0.180413	3.267552
H	2.094965	-1.646522	0.859109
H	1.012367	-0.841805	-0.240511
H	2.671314	-1.124349	-2.098842
H	3.782404	-1.913323	-0.989340
H	4.172079	-0.788269	1.538932
H	2.870426	3.640974	-0.167879
H	5.480034	1.191100	2.164970
H	4.825929	3.429080	1.317167
H	-0.854284	0.658770	-0.720828
H	-2.098962	2.242827	2.103931
H	-3.699883	-2.805287	-1.472944
H	-3.010777	-1.430350	-2.355256
H	-1.970607	-2.410883	-1.345841
H	-6.006981	1.212121	2.943067
H	-5.076832	0.150767	4.013979
H	-6.794440	-0.189311	3.703260

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	1.777213
S1	N9	1.678640
S1	O6	1.448288
S1	O5	1.440372
F2	C20	1.342539
F3	C20	1.337004
F4	C20	1.341820
O7	C23	1.201727
O8	C28	1.420177
O8	C26	1.310435
N9	C23	1.366382
N9	H37	1.026913
N10	C23	1.397601
N10	C24	1.364494
N10	H38	1.009594
N11	C25	1.336935
N11	C24	1.323420
N12	C24	1.328550
N12	C26	1.319238
N13	C26	1.331443
N13	C25	1.315221
C14	C15	1.507330
C14	C16	1.398460
C14	C18	1.391965
C15	C17	1.529591
C15	H29	1.091655
C15	H30	1.087328
C16	C19	1.388858
C17	C20	1.506278
C17	H32	1.092518
C17	H31	1.089853
C18	C21	1.384694
C18	H33	1.083681
C19	C22	1.383199
C19	H34	1.080046
C21	C22	1.384693
C21	H35	1.081922
C22	H36	1.081134
C25	C27	1.489129
C27	H40	1.090840
C27	H41	1.089868
C27	H39	1.085594
C28	H42	1.090087
C28	H43	1.090059
C28	H44	1.086217

Total SCF energy

	Value	Units
Total Energy	-1853.86018959	Eh
Nuclear Repulsion	3003.41130555	Eh
Electronic Energy	-4857.27149514	Eh
One Electron Energy	-8518.32491382	Eh
Two Electron Energy	3661.05341868	Eh
Potential Energy	-3701.30007101	Eh
Kinetic Energy	1847.43988142	Eh
Virial Ratio	2.00347525
Dispersion correction	-0.023571654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02374	7.71640	-0.30734
y	8.81878	-9.01464	-0.19586
z	13.66872	-11.70733	1.96139
μ [Debye]			5.07080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.86018959	Eh
Final Single Point Energy	-1853.88376125
Nuclear Repulsion	3003.41130555	Eh
Dispersion correction	-0.023571654	Eh

Report data

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