flazasulfuron_CONF141_octanol

Title:	flazasulfuron_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428957
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF141_octanol
S	-1.207682	-1.355034	-0.950933
F	-2.569972	-2.784108	2.068063
F	-4.584159	-2.052627	1.977269
F	-3.582832	-2.631133	0.171465
O	-2.116302	-1.501781	-2.062313
O	-0.704288	-2.508152	-0.233157
O	-0.769893	0.938254	-2.925810
O	3.557229	-0.791512	1.285647
O	4.988330	3.334697	-0.287717
N	0.142527	-0.536443	-1.424932
N	-1.491457	0.996147	0.159316
N	1.237429	1.419553	-2.025207
N	2.393636	0.280328	-0.360571
N	3.112513	2.375579	-1.163479
C	-1.947854	-0.228862	0.261387
C	-2.896160	-0.626642	1.201561
C	-3.356070	0.353555	2.072185
C	-3.406844	-2.032757	1.350304
C	-2.878175	1.647439	1.965784
C	0.119320	0.628126	-2.172111
C	-1.944450	1.927684	0.985715
C	2.289837	1.344450	-1.138635
C	3.418899	0.247944	0.485077
C	4.132534	2.330852	-0.318074
C	4.349936	1.269962	0.554545
C	2.594016	-1.840686	1.229964
C	4.775612	4.448789	-1.150338
H	0.962610	-0.633259	-0.800889
H	-4.084636	0.119823	2.835942
H	-3.225113	2.422180	2.633869
H	-1.541883	2.924563	0.860662
H	1.230209	2.250827	-2.601752
H	5.184472	1.245274	1.240030
H	2.914128	-2.573249	1.966220
H	1.597436	-1.488093	1.499123
H	2.569199	-2.316186	0.248834
H	4.820318	4.161148	-2.200873
H	5.583478	5.143406	-0.935131
H	3.820940	4.936511	-0.951918

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	C15	1.812688
S1	N10	1.648584
S1	O6	1.448547
S1	O5	1.443014
F2	C18	1.334189
F3	C18	1.333998
F4	C18	1.333674
O7	C20	1.206209
O8	C26	1.425358
O8	C23	1.319286
O9	C27	1.424979
O9	C24	1.319475
N10	C20	1.383848
N10	H28	1.035055
N11	C21	1.325103
N11	C15	1.311245
N12	C22	1.378119
N12	C20	1.377717
N12	H32	1.011668
N13	C23	1.329411
N13	C22	1.322314
N14	C24	1.325576
N14	C22	1.319333
C15	C16	1.393356
C16	C18	1.503357
C16	C17	1.389349
C17	C19	1.383416
C17	H29	1.081094
C19	C21	1.382358
C19	H30	1.080244
C21	H31	1.082343
C23	C25	1.384260
C24	C25	1.390761
C25	H33	1.080254
C26	H35	1.090844
C26	H36	1.090565
C26	H34	1.086827
C27	H39	1.090249
C27	H37	1.090119
C27	H38	1.086947

Solvation input


CPCM Dielectric	-0.04276964Eh
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	-1850.43789160	Eh
Nuclear Repulsion	2908.39592764	Eh
Electronic Energy	-4758.83381924	Eh
One Electron Energy	-8328.10764469	Eh
Two Electron Energy	3569.27382545	Eh
Potential Energy	-3694.60265820	Eh
Kinetic Energy	1844.16476660	Eh
Virial Ratio	2.00340161
Dispersion correction	-0.020976176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.79211	-27.16091	1.63120
y	22.17131	-18.87719	3.29411
z	-0.03992	2.97267	2.93275
μ [Debye]			11.95267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.4378916	Eh
Final Single Point Energy	-1850.45886777
CPCM Dielectric	-0.04276964	Eh
Nuclear Repulsion	2908.39592764	Eh
Dispersion correction	-0.020976176	Eh

Report data

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