prosulfuron_CONF440_water

Title:	prosulfuron_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427021
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_CONF440_water
S	0.586171	-0.429260	1.159850
F	5.862485	-2.669138	1.042420
F	5.264390	-0.653819	0.596554
F	5.731651	-2.012889	-1.003087
O	0.787877	-1.863095	1.157880
O	0.539931	0.265790	2.433922
O	-0.479064	-1.079407	-1.511772
O	-6.819578	1.294426	-1.092628
N	-0.897092	-0.075796	0.478799
N	-2.521002	-0.180770	-1.182003
N	-3.338366	0.894984	0.712366
N	-4.673698	0.544935	-1.191640
N	-5.563919	1.629247	0.706154
C	2.642436	-0.231050	-0.759176
C	2.835413	-1.717669	-0.912381
C	1.736385	0.406445	0.095520
C	3.699203	-2.382512	0.162462
C	3.448605	0.602456	-1.537163
C	1.653144	1.796904	0.174574
C	5.130909	-1.927712	0.195402
C	3.370730	1.981094	-1.473410
C	2.469392	2.586297	-0.610055
C	-1.239128	-0.488118	-0.774092
C	-3.538151	0.443912	-0.515052
C	-4.389907	1.483352	1.287677
C	-5.644370	1.141286	-0.529953
C	-4.215472	1.971134	2.678527
C	-7.021553	0.811859	-2.421090
H	1.880209	-2.233474	-0.929050
H	3.280555	-1.896747	-1.891401
H	3.278615	-2.233061	1.156464
H	3.700302	-3.458714	-0.019561
H	4.156101	0.146370	-2.217717
H	0.945029	2.274156	0.838600
H	4.016165	2.583772	-2.097820
H	2.397219	3.662930	-0.548319
H	-1.602831	0.424071	1.039603
H	-2.743143	-0.493458	-2.118483
H	-4.995334	2.675849	2.952494
H	-4.266460	1.123363	3.365222
H	-3.239713	2.434816	2.810753
H	-6.863872	-0.263714	-2.483807
H	-6.369053	1.317282	-3.131528
H	-8.056387	1.038188	-2.659615

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	1.776005
S1	N9	1.669981
S1	O6	1.452065
S1	O5	1.447954
F2	C20	1.342518
F3	C20	1.342216
F4	C20	1.343325
O7	C23	1.213051
O8	C28	1.427752
O8	C26	1.311933
N9	C23	1.362620
N9	H37	1.030745
N10	C23	1.379875
N10	C24	1.367349
N10	H38	1.011986
N11	C25	1.335252
N11	C24	1.322851
N12	C24	1.325686
N12	C26	1.317448
N13	C26	1.331367
N13	C25	1.318241
C14	C15	1.506900
C14	C16	1.399226
C14	C18	1.396390
C15	C17	1.530829
C15	H30	1.090275
C15	H29	1.085701
C16	C19	1.395190
C17	C20	1.502568
C17	H32	1.091487
C17	H31	1.089619
C18	C21	1.382307
C18	H33	1.082460
C19	C22	1.380234
C19	H34	1.081724
C21	C22	1.387106
C21	H35	1.081524
C22	H36	1.080814
C25	C27	1.484191
C27	H40	1.092184
C27	H41	1.088389
C27	H39	1.086216
C28	H43	1.089005
C28	H42	1.088877
C28	H44	1.085818

Solvation input


CPCM Dielectric	-0.04546640Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88219762	Eh
Nuclear Repulsion	2949.12103651	Eh
Electronic Energy	-4803.00323414	Eh
One Electron Energy	-8410.84311554	Eh
Two Electron Energy	3607.83988140	Eh
Potential Energy	-3701.28512335	Eh
Kinetic Energy	1847.40292573	Eh
Virial Ratio	2.00350723
Dispersion correction	-0.023288325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.46969	27.22497	-2.24472
y	11.99160	-10.42907	1.56254
z	-5.97577	3.86655	-2.10921
μ [Debye]			8.77899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88219762	Eh
Final Single Point Energy	-1853.90548595
CPCM Dielectric	-0.0454664	Eh
Nuclear Repulsion	2949.12103651	Eh
Dispersion correction	-0.023288325	Eh

Report data

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