prosulfuron_CONF437_octanol

Title:	prosulfuron_CONF437_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427092
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_CONF437_octanol
S	0.274110	-1.025163	0.578710
F	5.639468	-1.612610	-1.517414
F	5.491873	-3.222756	-0.096324
F	4.957611	-1.223436	0.485108
O	0.473923	-2.260473	-0.145609
O	0.047151	-1.075417	2.011648
O	-0.469938	-0.112137	-2.156037
O	-4.546375	0.859401	2.531509
N	-1.103522	-0.262361	0.017321
N	-2.482520	0.726850	-1.569174
N	-4.522878	1.713661	-1.329656
N	-3.462670	0.759356	0.536349
N	-5.565386	1.775452	0.778068
C	2.541732	0.006193	-0.739951
C	2.752844	-1.201287	-1.616719
C	1.552731	0.159975	0.237594
C	3.467228	-2.381107	-0.951612
C	3.422050	1.077921	-0.900300
C	1.465552	1.309940	1.022471
C	4.881235	-2.105919	-0.523414
C	3.337773	2.228603	-0.138484
C	2.357799	2.346468	0.836230
C	-1.287196	0.090656	-1.286677
C	-3.520674	1.074566	-0.750957
C	-5.524666	2.044172	-0.519360
C	-4.510919	1.131621	1.251047
C	-6.691768	2.740116	-1.121958
C	-3.450157	0.159855	3.122106
H	1.807345	-1.569340	-2.004681
H	3.323362	-0.883537	-2.490482
H	2.916577	-2.736442	-0.080750
H	3.492719	-3.208270	-1.664156
H	4.194235	1.004170	-1.655396
H	0.696997	1.409393	1.777427
H	4.040108	3.034466	-0.305637
H	2.283471	3.237920	1.443641
H	-1.848740	-0.042918	0.690702
H	-2.594801	0.992203	-2.539744
H	-7.252533	3.291222	-0.371015
H	-6.379758	3.413423	-1.918030
H	-7.363097	2.000971	-1.565588
H	-3.708431	0.042405	4.170797
H	-2.524405	0.731626	3.048811
H	-3.317728	-0.826282	2.676672

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	1.776453
S1	N9	1.671794
S1	O6	1.451670
S1	O5	1.445875
F2	C20	1.343989
F3	C20	1.342613
F4	C20	1.342284
O7	C23	1.210298
O8	C28	1.428238
O8	C26	1.309559
N9	C23	1.363366
N9	H37	1.028079
N10	C23	1.383238
N10	C24	1.366803
N10	H38	1.012435
N11	C25	1.330187
N11	C24	1.322024
N12	C24	1.326604
N12	C26	1.322195
N13	C25	1.325590
N13	C26	1.322924
C14	C15	1.507083
C14	C16	1.399059
C14	C18	1.396163
C15	C17	1.531237
C15	H30	1.090833
C15	H29	1.086253
C16	C19	1.395010
C17	C20	1.502830
C17	H32	1.092047
C17	H31	1.089899
C18	C21	1.382583
C18	H33	1.082534
C19	C22	1.380283
C19	H34	1.081909
C21	C22	1.387194
C21	H35	1.081956
C22	H36	1.081277
C25	C27	1.486469
C27	H41	1.092623
C27	H40	1.088312
C27	H39	1.087240
C28	H43	1.090555
C28	H44	1.090145
C28	H42	1.086394

Solvation input


CPCM Dielectric	-0.03716683Eh
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	-1853.88687898	Eh
Nuclear Repulsion	2988.76259813	Eh
Electronic Energy	-4842.64947711	Eh
One Electron Energy	-8489.52803595	Eh
Two Electron Energy	3646.87855884	Eh
Potential Energy	-3701.28353947	Eh
Kinetic Energy	1847.39666049	Eh
Virial Ratio	2.00351317
Dispersion correction	-0.024447199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.54488	25.14033	-1.40455
y	15.17796	-13.01400	2.16395
z	0.74704	-1.13364	-0.38660
μ [Debye]			6.63060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88687898	Eh
Final Single Point Energy	-1853.91132618
CPCM Dielectric	-0.03716683	Eh
Nuclear Repulsion	2988.76259813	Eh
Dispersion correction	-0.024447199	Eh

Report data

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