prosulfuron_CONF421_octanol

Title:	prosulfuron_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427107
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_CONF421_octanol
S	1.137584	2.454149	-0.732010
F	1.790983	-2.891991	-0.820820
F	-0.348056	-2.654513	-0.892717
F	0.835427	-1.381447	0.375006
O	1.255304	3.783242	-0.175543
O	0.890660	2.299997	-2.152787
O	0.418638	2.029375	2.142193
O	-4.705384	-2.358654	1.562260
N	-0.166442	1.675487	-0.027216
N	-1.354216	0.704610	1.720532
N	-2.192464	0.008323	-0.335008
N	-3.041773	-0.817034	1.694578
N	-3.920052	-1.572359	-0.359544
C	2.914844	0.289822	-0.829268
C	2.313324	-0.325214	-2.072047
C	2.536776	1.492442	-0.211161
C	0.944260	-0.999717	-1.961494
C	4.001814	-0.376432	-0.266048
C	3.231784	2.005273	0.880674
C	0.810383	-1.977534	-0.829438
C	4.688142	0.114050	0.832957
C	4.310012	1.315865	1.405285
C	-0.307326	1.517555	1.322248
C	-2.222152	-0.053352	0.988725
C	-3.066654	-0.773892	-0.969650
C	-3.860037	-1.554126	0.968797
C	-3.050837	-0.762588	-2.455941
C	-4.707402	-2.428528	2.988131
H	2.240735	0.417273	-2.864125
H	3.025279	-1.066205	-2.434701
H	0.136721	-0.274822	-1.883560
H	0.767993	-1.541421	-2.892673
H	4.331016	-1.303992	-0.716741
H	2.938845	2.943595	1.326937
H	5.526408	-0.441917	1.231623
H	4.845297	1.720347	2.253186
H	-0.856426	1.212517	-0.635574
H	-1.443591	0.611762	2.724760
H	-2.478004	-1.617479	-2.822247
H	-4.059234	-0.857918	-2.854051
H	-2.591438	0.143670	-2.843482
H	-3.747933	-2.774718	3.371647
H	-5.478704	-3.149578	3.243917
H	-4.950366	-1.465390	3.435881

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	1.775923
S1	N9	1.674375
S1	O6	1.450290
S1	O5	1.445684
F2	C20	1.340851
F3	C20	1.343237
F4	C20	1.344110
O7	C23	1.208840
O8	C28	1.427583
O8	C26	1.309227
N9	C23	1.365959
N9	H37	1.029815
N10	C23	1.384012
N10	C24	1.365050
N10	H38	1.012464
N11	C25	1.333731
N11	C24	1.325502
N12	C24	1.324091
N12	C26	1.318946
N13	C26	1.329821
N13	C25	1.318358
C14	C15	1.511488
C14	C16	1.404025
C14	C18	1.393777
C15	C17	1.530200
C15	H30	1.089709
C15	H29	1.088092
C16	C19	1.392169
C17	C20	1.501865
C17	H32	1.091608
C17	H31	1.087964
C18	C21	1.385435
C18	H33	1.082527
C19	C22	1.383140
C19	H34	1.079543
C21	C22	1.383799
C21	H35	1.082000
C22	H36	1.081236
C25	C27	1.486418
C27	H39	1.092317
C27	H40	1.088322
C27	H41	1.087446
C28	H42	1.089731
C28	H44	1.089562
C28	H43	1.086391

Solvation input


CPCM Dielectric	-0.03831390Eh
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	-1853.88404947	Eh
Nuclear Repulsion	3182.42801622	Eh
Electronic Energy	-5036.31206570	Eh
One Electron Energy	-8877.07374894	Eh
Two Electron Energy	3840.76168324	Eh
Potential Energy	-3701.28306216	Eh
Kinetic Energy	1847.39901268	Eh
Virial Ratio	2.00351036
Dispersion correction	-0.028148581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82047	3.63255	-0.18792
y	-0.59142	-1.73310	-2.32452
z	-1.09158	1.34123	0.24964
μ [Debye]			5.96161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88404947	Eh
Final Single Point Energy	-1853.91219806
CPCM Dielectric	-0.0383139	Eh
Nuclear Repulsion	3182.42801622	Eh
Dispersion correction	-0.028148581	Eh

Report data

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