prosulfuron_CONF441_water

Title:	prosulfuron_CONF441_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427020
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_CONF441_water
S	1.180110	1.818300	-1.332137
F	1.139618	-0.781190	1.888479
F	0.776444	-2.877734	2.216066
F	-0.318742	-1.820250	0.697224
O	1.117551	3.265486	-1.372666
O	1.126636	1.086959	-2.586790
O	0.259201	2.431661	1.406803
O	-3.211276	-1.470491	-2.084648
N	-0.127465	1.231644	-0.479744
N	-1.616896	1.181244	1.306837
N	-3.516236	-0.043737	1.591527
N	-2.391650	-0.096560	-0.470371
N	-4.327447	-1.390439	-0.160095
C	2.972859	-0.007574	-0.237182
C	2.227217	-1.207594	-0.775012
C	2.596873	1.332357	-0.386851
C	1.954894	-2.300139	0.259500
C	4.164392	-0.242368	0.447031
C	3.349788	2.374884	0.146806
C	0.895950	-1.944099	1.262523
C	4.928355	0.784468	0.972835
C	4.517218	2.100941	0.832500
C	-0.438885	1.668164	0.777590
C	-2.533717	0.312361	0.783046
C	-4.397758	-0.892405	1.066863
C	-3.299390	-0.964988	-0.877584
C	-5.517028	-1.331581	1.937248
C	-2.091804	-1.118685	-2.899161
H	1.300644	-0.944440	-1.275534
H	2.848060	-1.657225	-1.552247
H	1.626961	-3.201642	-0.259973
H	2.861219	-2.571203	0.800346
H	4.512618	-1.260195	0.565832
H	3.034171	3.400595	0.028796
H	5.847766	0.553261	1.493237
H	5.100869	2.910966	1.246329
H	-0.803320	0.626566	-0.963960
H	-1.798929	1.480324	2.256504
H	-5.148826	-2.073988	2.648558
H	-5.909496	-0.498367	2.516817
H	-6.317875	-1.784135	1.359597
H	-1.156418	-1.444058	-2.442581
H	-2.060973	-0.048691	-3.100888
H	-2.229256	-1.652423	-3.834245

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	1.771136
S1	N9	1.667481
S1	O6	1.453229
S1	O5	1.449104
F2	C20	1.342964
F3	C20	1.339851
F4	C20	1.345503
O7	C23	1.210851
O8	C28	1.428431
O8	C26	1.311602
N9	C23	1.366902
N9	H37	1.028282
N10	C23	1.380182
N10	C24	1.367434
N10	H38	1.012152
N11	C25	1.331387
N11	C24	1.321284
N12	C24	1.326067
N12	C26	1.320599
N13	C25	1.326050
N13	C26	1.323896
C14	C15	1.511718
C14	C16	1.399708
C14	C18	1.393925
C15	C17	1.529062
C15	H30	1.091654
C15	H29	1.085500
C16	C19	1.392312
C17	C20	1.501393
C17	H31	1.090917
C17	H32	1.089686
C18	C21	1.383655
C18	H33	1.082288
C19	C22	1.381345
C19	H34	1.079640
C21	C22	1.386300
C21	H35	1.081477
C22	H36	1.080761
C25	C27	1.484322
C27	H39	1.092109
C27	H40	1.088199
C27	H41	1.086205
C28	H42	1.090541
C28	H43	1.089280
C28	H44	1.085427

Solvation input


CPCM Dielectric	-0.04992071Eh
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	-1853.88249831	Eh
Nuclear Repulsion	3189.90507948	Eh
Electronic Energy	-5043.78757779	Eh
One Electron Energy	-8892.11087073	Eh
Two Electron Energy	3848.32329294	Eh
Potential Energy	-3701.29570242	Eh
Kinetic Energy	1847.41320411	Eh
Virial Ratio	2.00350181
Dispersion correction	-0.027470447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07172	0.99231	0.92059
y	-3.31694	0.66506	-2.65188
z	-6.08225	6.61315	0.53090
μ [Debye]			7.26164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88249831	Eh
Final Single Point Energy	-1853.90996876
CPCM Dielectric	-0.04992071	Eh
Nuclear Repulsion	3189.90507948	Eh
Dispersion correction	-0.027470447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License