prosulfuron_CONF415_octanol

Title:	prosulfuron_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427113
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_octanol
S	1.182792	1.731631	-1.446862
F	1.589012	-3.694852	0.645346
F	-0.156488	-2.530254	0.170027
F	0.310362	-2.976373	2.221624
O	0.977745	3.137865	-1.722484
O	1.198823	0.792973	-2.554779
O	0.206051	2.681781	1.188567
O	-3.204507	-1.571027	-1.942647
N	-0.051977	1.160487	-0.477205
N	-1.617211	1.348138	1.232202
N	-3.628522	0.314488	1.506121
N	-2.338541	-0.137317	-0.403833
N	-4.428017	-1.174647	-0.128910
C	3.090825	0.304936	-0.011462
C	2.357311	-1.002036	-0.169393
C	2.641213	1.553366	-0.455946
C	1.669409	-1.382248	1.144972
C	4.295178	0.285369	0.687962
C	3.352223	2.722406	-0.204717
C	0.858063	-2.643822	1.044614
C	5.016622	1.440622	0.939409
C	4.543157	2.665567	0.496154
C	-0.440001	1.803021	0.668126
C	-2.556203	0.475478	0.753208
C	-4.539614	-0.526656	1.020683
C	-3.310968	-0.940869	-0.800450
C	-5.770794	-0.728456	1.828302
C	-2.045212	-1.363789	-2.750166
H	1.644942	-0.976217	-0.989065
H	3.088806	-1.767907	-0.432499
H	2.412487	-1.522393	1.932749
H	1.007356	-0.583798	1.483710
H	4.677673	-0.665499	1.039478
H	2.984939	3.677001	-0.552835
H	5.950358	1.381657	1.482879
H	5.095021	3.574843	0.690949
H	-0.704619	0.479781	-0.889020
H	-1.858264	1.795287	2.108401
H	-6.393817	-1.515733	1.412601
H	-5.515148	-0.974351	2.858929
H	-6.349022	0.197016	1.856378
H	-1.144408	-1.723319	-2.253816
H	-1.929204	-0.315747	-3.026735
H	-2.206957	-1.950818	-3.649699

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	1.772198
S1	N9	1.670657
S1	O6	1.452176
S1	O5	1.447586
F2	C20	1.341031
F3	C20	1.344289
F4	C20	1.340119
O7	C23	1.208495
O8	C28	1.427935
O8	C26	1.308834
N9	C23	1.369378
N9	H37	1.029026
N10	C23	1.382362
N10	C24	1.368458
N10	H38	1.012805
N11	C25	1.331639
N11	C24	1.320100
N12	C24	1.327267
N12	C26	1.322352
N13	C25	1.324353
N13	C26	1.324166
C14	C15	1.507037
C14	C16	1.399391
C14	C18	1.392854
C15	C17	1.531446
C15	H30	1.091269
C15	H29	1.086277
C16	C19	1.391153
C17	C20	1.503304
C17	H31	1.091970
C17	H32	1.091137
C18	C21	1.385033
C18	H33	1.083520
C19	C22	1.383031
C19	H34	1.080433
C21	C22	1.386050
C21	H35	1.081989
C22	H36	1.081333
C25	C27	1.486195
C27	H41	1.091620
C27	H40	1.089959
C27	H39	1.086632
C28	H43	1.090110
C28	H42	1.089529
C28	H44	1.086243

Solvation input


CPCM Dielectric	-0.03850319Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88807474	Eh
Nuclear Repulsion	3115.05723102	Eh
Electronic Energy	-4968.94530576	Eh
One Electron Energy	-8741.47741305	Eh
Two Electron Energy	3772.53210728	Eh
Potential Energy	-3701.28022645	Eh
Kinetic Energy	1847.39215171	Eh
Virial Ratio	2.00351627
Dispersion correction	-0.026324314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00572	1.75771	0.75199
y	7.32396	-8.14033	-0.81637
z	-0.20239	1.70813	1.50574
μ [Debye]			4.75472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88807474	Eh
Final Single Point Energy	-1853.91439905
CPCM Dielectric	-0.03850319	Eh
Nuclear Repulsion	3115.05723102	Eh
Dispersion correction	-0.026324314	Eh

Report data

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