rimsulfuron_CONF18_water

Title:	rimsulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428677
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF18_water
S	-4.352362	-0.225866	0.087209
S	-0.992677	-1.056706	-0.600417
O	-5.621526	0.491865	-0.024575
O	-4.221428	-1.466028	-0.668769
O	-1.675755	-1.830869	0.409157
O	-0.755776	-1.619315	-1.913394
O	-0.303640	0.450439	1.779248
O	4.304182	-1.442953	-2.023327
O	6.475304	0.814506	1.402995
N	-0.927046	1.397768	-1.379339
N	0.505319	-0.634907	-0.037829
N	1.930051	0.444558	1.445916
N	3.100494	-0.501951	-0.323208
N	4.196041	0.636522	1.429538
C	-3.080162	0.898494	-0.490480
C	-4.023793	-0.454338	1.833417
C	-1.771614	0.561872	-0.821735
C	-3.474683	2.209648	-0.727530
C	-4.800593	-1.644128	2.366674
C	-2.577471	3.100551	-1.285875
C	-1.313580	2.644176	-1.613133
C	0.647083	0.105120	1.105860
C	3.125901	0.174071	0.811953
C	4.274191	-0.758218	-0.892937
C	5.358454	0.381145	0.844214
C	5.470409	-0.333221	-0.342901
C	3.075329	-1.893770	-2.589918
C	6.401098	1.559617	2.616704
H	-4.329866	0.481153	2.303506
H	-2.952680	-0.573821	1.975551
H	-4.475923	2.535195	-0.484309
H	-4.635597	-1.704164	3.441316
H	-4.460698	-2.578739	1.924287
H	-5.873139	-1.544872	2.204767
H	-2.860474	4.124763	-1.477457
H	1.342486	-0.801479	-0.614184
H	-0.588109	3.295893	-2.080610
H	2.006134	0.982558	2.299128
H	6.424434	-0.541476	-0.804218
H	2.429977	-1.059731	-2.867553
H	2.544954	-2.568914	-1.917904
H	3.348510	-2.438623	-3.489037
H	5.835680	2.482068	2.488959
H	7.428278	1.803354	2.872689
H	5.960749	0.974565	3.423329

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	1.793433
S1	C16	1.791480
S1	O3	1.462331
S1	O4	1.458303
S2	C17	1.809840
S2	N11	1.654815
S2	O6	1.447950
S2	O5	1.444010
O7	C22	1.215142
O8	C27	1.426303
O8	C24	1.321947
O9	C28	1.426109
O9	C25	1.321890
N10	C21	1.325745
N10	C17	1.312608
N11	C22	1.369584
N11	H36	1.029942
N12	C23	1.380264
N12	C22	1.369987
N12	H38	1.011535
N13	C24	1.329597
N13	C23	1.321454
N14	C25	1.326283
N14	C23	1.319269
C15	C17	1.391166
C15	C18	1.389591
C16	C19	1.517690
C16	H29	1.090783
C16	H30	1.087088
C18	C20	1.382189
C18	H31	1.080564
C19	H34	1.089229
C19	H32	1.088891
C19	H33	1.088454
C20	C21	1.383039
C20	H35	1.079724
C21	H37	1.081470
C24	C26	1.383510
C25	C26	1.389998
C26	H39	1.079976
C27	H40	1.090496
C27	H41	1.090284
C27	H42	1.086236
C28	H43	1.089464
C28	H45	1.089420
C28	H44	1.086294

Solvation input


CPCM Dielectric	-0.05984200Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2140.62692918	Eh
Nuclear Repulsion	3228.49953312	Eh
Electronic Energy	-5369.12646230	Eh
One Electron Energy	-9360.62627716	Eh
Two Electron Energy	3991.49981486	Eh
Potential Energy	-4274.12585588	Eh
Kinetic Energy	2133.49892670	Eh
Virial Ratio	2.00334099
Dispersion correction	-0.025420959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20372	-2.79924	3.40448
y	3.20092	0.36721	3.56813
z	8.56550	-7.25698	1.30852
μ [Debye]			12.96921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62692918	Eh
Final Single Point Energy	-2140.65235014
CPCM Dielectric	-0.059842	Eh
Nuclear Repulsion	3228.49953312	Eh
Dispersion correction	-0.025420959	Eh

Report data

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