prosulfuron_CONF441_octanol

Title:	prosulfuron_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427090
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_CONF441_octanol
S	1.165441	1.722734	-1.337655
F	1.146699	-0.943143	1.764267
F	0.860382	-3.065334	1.987466
F	-0.144302	-2.004349	0.409001
O	1.057209	3.164359	-1.417784
O	1.109609	0.950978	-2.566509
O	0.283075	2.358594	1.417873
O	-3.349973	-1.441639	-2.040678
N	-0.105860	1.115659	-0.441125
N	-1.588982	1.101329	1.354087
N	-3.578607	0.026184	1.623084
N	-2.419371	-0.157998	-0.411724
N	-4.465778	-1.274353	-0.123665
C	3.075930	0.003335	-0.247225
C	2.450305	-1.238494	-0.840342
C	2.608489	1.315186	-0.389462
C	2.178407	-2.358478	0.165703
C	4.250867	-0.159730	0.485976
C	3.266613	2.397033	0.190429
C	1.016866	-2.091112	1.079417
C	4.913555	0.906327	1.067336
C	4.418531	2.193169	0.924821
C	-0.415333	1.585046	0.805908
C	-2.557533	0.294760	0.827484
C	-4.510474	-0.765106	1.099056
C	-3.399246	-0.939021	-0.831890
C	-5.665430	-1.123584	1.963683
C	-2.227067	-1.143627	-2.868951
H	1.548069	-1.029989	-1.406414
H	3.154493	-1.637756	-1.573540
H	1.961249	-3.276795	-0.383491
H	3.055923	-2.568163	0.778215
H	4.665499	-1.153367	0.601079
H	2.884295	3.400335	0.075646
H	5.820848	0.729716	1.629685
H	4.923417	3.035391	1.377301
H	-0.790029	0.512378	-0.914212
H	-1.768773	1.428383	2.295312
H	-5.372313	-1.927216	2.643461
H	-5.971470	-0.278208	2.577208
H	-6.507883	-1.474178	1.372798
H	-1.301719	-1.526653	-2.437729
H	-2.137583	-0.073807	-3.057852
H	-2.412626	-1.654310	-3.809560

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	1.774134
S1	N9	1.669884
S1	O6	1.452173
S1	O5	1.447901
F2	C20	1.343022
F3	C20	1.340951
F4	C20	1.343613
O7	C23	1.208574
O8	C28	1.426802
O8	C26	1.310046
N9	C23	1.367914
N9	H37	1.027544
N10	C23	1.382727
N10	C24	1.366000
N10	H38	1.012518
N11	C25	1.330083
N11	C24	1.322008
N12	C24	1.326543
N12	C26	1.321625
N13	C25	1.325284
N13	C26	1.323450
C14	C15	1.511732
C14	C16	1.399888
C14	C18	1.394507
C15	C17	1.529843
C15	H30	1.092186
C15	H29	1.085330
C16	C19	1.392765
C17	C20	1.501844
C17	H31	1.091823
C17	H32	1.090492
C18	C21	1.383334
C18	H33	1.082812
C19	C22	1.381234
C19	H34	1.079795
C21	C22	1.386117
C21	H35	1.081947
C22	H36	1.081197
C25	C27	1.486610
C27	H39	1.092630
C27	H40	1.088455
C27	H41	1.087101
C28	H42	1.090381
C28	H43	1.090049
C28	H44	1.086266

Solvation input


CPCM Dielectric	-0.04085232Eh
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	-1853.88609434	Eh
Nuclear Repulsion	3174.54637834	Eh
Electronic Energy	-5028.43247268	Eh
One Electron Energy	-8861.40427257	Eh
Two Electron Energy	3832.97179989	Eh
Potential Energy	-3701.28371732	Eh
Kinetic Energy	1847.39762298	Eh
Virial Ratio	2.00351222
Dispersion correction	-0.026955564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27798	1.27491	0.99693
y	-1.77688	-0.50297	-2.27985
z	-5.01312	5.58805	0.57493
μ [Debye]			6.49136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88609434	Eh
Final Single Point Energy	-1853.91304991
CPCM Dielectric	-0.04085232	Eh
Nuclear Repulsion	3174.54637834	Eh
Dispersion correction	-0.026955564	Eh

Report data

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