prosulfuron_CONF430_octanol

Title:	prosulfuron_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427098
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_CONF430_octanol
S	1.336309	1.781395	1.572052
F	1.862435	-3.708260	-0.293161
F	0.294095	-3.090114	-1.633851
F	0.190060	-2.581516	0.454294
O	1.475390	0.859993	2.684463
O	1.098411	3.180884	1.851000
O	0.155760	2.696999	-0.963197
O	-5.398141	-1.161639	-1.417382
N	0.053640	1.153140	0.697550
N	-1.564425	1.237819	-0.976555
N	-2.163131	-0.300989	0.661701
N	-3.490813	0.061969	-1.243911
N	-4.163113	-1.491882	0.397619
C	3.209116	0.413964	0.026808
C	2.594421	-0.929308	0.322316
C	2.719110	1.649330	0.466354
C	1.765266	-1.414981	-0.869764
C	4.333064	0.442019	-0.795506
C	3.320943	2.849097	0.101199
C	1.032214	-2.696479	-0.586047
C	4.943149	1.629357	-1.164602
C	4.436460	2.838838	-0.716048
C	-0.411206	1.770509	-0.432312
C	-2.427759	0.296585	-0.487262
C	-3.073885	-1.188387	1.072769
C	-4.315991	-0.841090	-0.754169
C	-2.824256	-1.859254	2.374558
C	-5.658715	-0.520912	-2.666106
H	3.404138	-1.635426	0.513787
H	1.994630	-0.909389	1.227672
H	1.030069	-0.664181	-1.160935
H	2.404870	-1.573929	-1.740194
H	4.742110	-0.496596	-1.149869
H	2.925430	3.792227	0.449213
H	5.816488	1.607784	-1.802944
H	4.903421	3.772493	-0.998077
H	-0.534919	0.427992	1.133456
H	-1.852611	1.676054	-1.842543
H	-2.689961	-1.116298	3.161434
H	-3.645981	-2.517865	2.641645
H	-1.903970	-2.442744	2.328669
H	-4.878940	-0.736965	-3.396073
H	-5.757057	0.557981	-2.549478
H	-6.601796	-0.932886	-3.014208

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	1.775429
S1	N9	1.674723
S1	O5	1.451132
S1	O6	1.446712
F2	C20	1.341175
F3	C20	1.340769
F4	C20	1.343410
O7	C23	1.208997
O8	C28	1.427495
O8	C26	1.309065
N9	C23	1.368873
N9	H37	1.030658
N10	C23	1.381982
N10	C24	1.367726
N10	H38	1.012441
N11	C25	1.336385
N11	C24	1.321832
N12	C24	1.325762
N12	C26	1.317680
N13	C26	1.331735
N13	C25	1.316949
C14	C15	1.506504
C14	C16	1.399798
C14	C18	1.392927
C15	C17	1.531153
C15	H29	1.091286
C15	H30	1.086193
C16	C19	1.391036
C17	C20	1.503362
C17	H32	1.091790
C17	H31	1.090411
C18	C21	1.384994
C18	H33	1.083462
C19	C22	1.382887
C19	H34	1.080296
C21	C22	1.385922
C21	H35	1.081974
C22	H36	1.081344
C25	C27	1.485608
C27	H41	1.090639
C27	H39	1.090501
C27	H40	1.086433
C28	H42	1.089761
C28	H43	1.089625
C28	H44	1.086416

Solvation input


CPCM Dielectric	-0.03938687Eh
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	-1853.88911536	Eh
Nuclear Repulsion	3080.53348460	Eh
Electronic Energy	-4934.42259995	Eh
One Electron Energy	-8672.89733274	Eh
Two Electron Energy	3738.47473279	Eh
Potential Energy	-3701.28248639	Eh
Kinetic Energy	1847.39337104	Eh
Virial Ratio	2.00351617
Dispersion correction	-0.025200760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.95470	3.05558	0.10088
y	7.44699	-8.15754	-0.71055
z	-4.31502	1.82026	-2.49476
μ [Debye]			6.59834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88911536	Eh
Final Single Point Energy	-1853.91431612
CPCM Dielectric	-0.03938687	Eh
Nuclear Repulsion	3080.5334846	Eh
Dispersion correction	-0.025200760	Eh

Report data

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