prosulfuron_CONF442_octanol

Title:	prosulfuron_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427089
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_CONF442_octanol
S	1.191777	1.494960	-1.534386
F	-0.140132	-1.856761	0.884568
F	1.193901	-0.603603	2.015567
F	0.896287	-2.656450	2.592168
O	1.069418	2.909184	-1.818382
O	1.174136	0.553486	-2.640475
O	0.235482	2.514472	1.072034
O	-3.293969	-1.766708	-1.899636
N	-0.092413	1.001771	-0.587111
N	-1.640830	1.262883	1.131848
N	-3.662558	0.271511	1.467662
N	-2.408009	-0.260670	-0.445827
N	-4.494285	-1.280580	-0.090677
C	3.082757	-0.027717	-0.161535
C	2.434746	-1.342096	-0.531938
C	2.622835	1.245877	-0.514525
C	2.173963	-2.277200	0.649765
C	4.266369	-0.077109	0.573983
C	3.291023	2.404386	-0.126337
C	1.037475	-1.846456	1.532937
C	4.943846	1.065710	0.960210
C	4.452190	2.315473	0.616702
C	-0.445181	1.656235	0.561129
C	-2.598433	0.392720	0.692578
C	-4.585424	-0.580928	1.031273
C	-3.388163	-1.078921	-0.788804
C	-5.815255	-0.732884	1.852467
C	-2.126327	-1.620268	-2.708139
H	1.521227	-1.216665	-1.104564
H	3.117549	-1.864875	-1.205174
H	1.934437	-3.270444	0.265207
H	3.063414	-2.395334	1.269624
H	4.677008	-1.040779	0.848203
H	2.910021	3.376881	-0.400800
H	5.859516	0.977545	1.529879
H	4.968665	3.215978	0.919255
H	-0.756140	0.326058	-0.984422
H	-1.861325	1.735036	2.000048
H	-6.510229	0.076589	1.616843
H	-6.316600	-1.674777	1.643837
H	-5.586722	-0.663784	2.914333
H	-2.006830	-0.595439	-3.059851
H	-2.279123	-2.272094	-3.563516
H	-1.230552	-1.941381	-2.175827

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	1.774848
S1	N9	1.670242
S1	O6	1.452624
S1	O5	1.447638
F2	C20	1.344339
F3	C20	1.342417
F4	C20	1.340893
O7	C23	1.208676
O8	C28	1.427764
O8	C26	1.309913
N9	C23	1.367927
N9	H37	1.027121
N10	C23	1.382036
N10	C24	1.366435
N10	H38	1.012580
N11	C25	1.329951
N11	C24	1.322047
N12	C24	1.326328
N12	C26	1.322070
N13	C25	1.325364
N13	C26	1.323463
C14	C15	1.511525
C14	C16	1.399347
C14	C18	1.394404
C15	C17	1.529330
C15	H30	1.092138
C15	H29	1.085426
C16	C19	1.392590
C17	C20	1.502377
C17	H31	1.091692
C17	H32	1.090552
C18	C21	1.383540
C18	H33	1.082812
C19	C22	1.381420
C19	H34	1.079925
C21	C22	1.386229
C21	H35	1.082011
C22	H36	1.081293
C25	C27	1.486585
C27	H39	1.092591
C27	H41	1.088376
C27	H40	1.087215
C28	H44	1.090359
C28	H42	1.090071
C28	H43	1.086229

Solvation input


CPCM Dielectric	-0.04114548Eh
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	-1853.88613896	Eh
Nuclear Repulsion	3169.00590882	Eh
Electronic Energy	-5022.89204778	Eh
One Electron Energy	-8850.33057901	Eh
Two Electron Energy	3827.43853123	Eh
Potential Energy	-3701.27867891	Eh
Kinetic Energy	1847.39253995	Eh
Virial Ratio	2.00351501
Dispersion correction	-0.026838182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61917	1.54792	0.92874
y	-2.56292	0.42592	-2.13699
z	-5.67274	6.49166	0.81892
μ [Debye]			6.27774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88613896	Eh
Final Single Point Energy	-1853.91297714
CPCM Dielectric	-0.04114548	Eh
Nuclear Repulsion	3169.00590882	Eh
Dispersion correction	-0.026838182	Eh

Report data

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