prosulfuron_CONF472_octanol

Title:	prosulfuron_CONF472_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427076
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_CONF472_octanol
S	0.912712	0.558754	1.326775
F	3.620747	-4.069219	-0.782861
F	3.646949	-3.329703	1.238237
F	5.356055	-3.039553	-0.032721
O	1.291344	-0.797978	1.657621
O	0.701193	1.518214	2.394419
O	0.098860	-0.806913	-1.171771
O	-6.609540	0.152183	-1.102779
N	-0.556749	0.544114	0.530041
N	-2.087375	-0.280765	-1.015955
N	-3.162690	0.979648	0.617092
N	-4.349360	-0.084763	-1.109638
N	-5.497150	1.156539	0.535192
C	3.269910	0.738983	-0.189986
C	3.867997	-0.539026	0.340385
C	2.018478	1.272062	0.133514
C	3.432586	-1.738709	-0.502985
C	4.032106	1.460903	-1.110628
C	1.576801	2.482819	-0.398158
C	4.012238	-3.037012	-0.019349
C	3.592901	2.647984	-1.667616
C	2.358053	3.168100	-1.307074
C	-0.778662	-0.221580	-0.578071
C	-3.231278	0.231320	-0.470658
C	-4.332015	1.420313	1.089563
C	-5.443557	0.403681	-0.562153
C	-4.289271	2.256348	2.317057
C	-6.664902	-0.650420	-2.281942
H	4.952244	-0.431741	0.288105
H	3.624519	-0.689549	1.388667
H	2.347295	-1.832468	-0.507372
H	3.744730	-1.597984	-1.540437
H	5.005544	1.074826	-1.387345
H	0.614616	2.892380	-0.118361
H	4.219756	3.171937	-2.376971
H	2.006884	4.101947	-1.723998
H	-1.364394	1.002210	0.977990
H	-2.219852	-0.840523	-1.848973
H	-5.286708	2.559229	2.623297
H	-3.818336	1.704468	3.131642
H	-3.683322	3.146823	2.144293
H	-6.127669	-0.184678	-3.107746
H	-7.718830	-0.725114	-2.534908
H	-6.264128	-1.648341	-2.105873

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	1.776344
S1	N9	1.671620
S1	O6	1.450920
S1	O5	1.446908
F2	C20	1.342262
F3	C20	1.341874
F4	C20	1.343886
O7	C23	1.210429
O8	C28	1.427467
O8	C26	1.309597
N9	C23	1.365081
N9	H37	1.030922
N10	C23	1.381295
N10	C24	1.366782
N10	H38	1.012323
N11	C25	1.335940
N11	C24	1.322081
N12	C24	1.326013
N12	C26	1.317416
N13	C26	1.331853
N13	C25	1.316983
C14	C15	1.507418
C14	C16	1.398180
C14	C18	1.396314
C15	C17	1.529737
C15	H29	1.090796
C15	H30	1.086662
C16	C19	1.394161
C17	C20	1.501829
C17	H32	1.092494
C17	H31	1.089342
C18	C21	1.382859
C18	H33	1.083148
C19	C22	1.380613
C19	H34	1.082509
C21	C22	1.387574
C21	H35	1.081970
C22	H36	1.081303
C25	C27	1.485774
C27	H41	1.090856
C27	H40	1.090825
C27	H39	1.086462
C28	H42	1.089719
C28	H44	1.089709
C28	H43	1.086432

Solvation input


CPCM Dielectric	-0.03979389Eh
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	-1853.88930416	Eh
Nuclear Repulsion	2941.15987130	Eh
Electronic Energy	-4795.04917545	Eh
One Electron Energy	-8394.79263281	Eh
Two Electron Energy	3599.74345735	Eh
Potential Energy	-3701.28206638	Eh
Kinetic Energy	1847.39276222	Eh
Virial Ratio	2.00351660
Dispersion correction	-0.022829729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.47897	19.82017	-1.65880
y	21.12578	-19.05083	2.07495
z	-6.79230	4.25528	-2.53703
μ [Debye]			9.33693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88930416	Eh
Final Single Point Energy	-1853.91213388
CPCM Dielectric	-0.03979389	Eh
Nuclear Repulsion	2941.1598713	Eh
Dispersion correction	-0.022829729	Eh

Report data

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