mesosulfuron_CONF334_water

Title:	mesosulfuron_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428834
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF334_water
S	-0.287036	1.095660	1.336548
S	5.711589	2.638184	-0.867225
O	-1.254439	2.085272	0.897821
O	0.389629	1.265875	2.603969
O	-0.993119	2.404222	-2.337965
O	4.617172	3.591688	-1.017296
O	6.141300	1.918027	-2.060936
O	-1.667718	0.392766	-1.623748
O	0.606861	-1.642617	1.960930
O	-4.908951	-5.342885	0.562493
O	-5.364422	-0.741130	0.196138
N	5.403943	1.490175	0.291040
N	-1.142265	-0.327365	1.353915
N	-1.362932	-2.635163	1.493006
N	-3.128950	-3.988503	1.035894
N	-3.361338	-1.647672	0.832202
C	0.932925	0.900538	0.065992
C	3.236476	0.553240	-0.526030
C	4.661985	0.297156	-0.112751
C	2.243295	0.658422	0.441095
C	0.584308	1.067402	-1.273765
C	2.892573	0.718151	-1.860728
C	1.582702	0.980246	-2.231817
C	-0.824149	1.245498	-1.738617
C	7.086100	3.491091	-0.151425
C	-0.555014	-1.533723	1.626673
C	-2.680425	-2.748451	1.100146
C	-2.289678	2.678925	-2.883342
C	-4.391797	-4.129708	0.658621
C	-4.629643	-1.806708	0.464327
C	-5.217461	-3.054569	0.353712
C	-4.090968	-6.471584	0.862584
C	-4.775798	0.553646	0.300563
H	5.207799	-0.204343	-0.909177
H	4.686399	-0.371939	0.745961
H	2.502102	0.548930	1.485675
H	3.648693	0.637252	-2.630658
H	1.339815	1.101479	-3.278942
H	5.036755	1.916989	1.137084
H	-2.108330	-0.332803	0.997232
H	7.372100	4.288328	-0.836010
H	7.914970	2.802311	-0.013548
H	6.791291	3.922336	0.803336
H	-3.047853	2.694448	-2.100848
H	-2.561882	1.948711	-3.644088
H	-2.217681	3.663750	-3.333446
H	-6.245957	-3.182874	0.049984
H	-3.750325	-6.458893	1.897292
H	-3.229156	-6.533303	0.198977
H	-4.723856	-7.340550	0.706056
H	-4.405052	0.750244	1.306572
H	-3.973404	0.685469	-0.424813
H	-5.572687	1.256999	0.076409
H	-0.900440	-3.511361	1.696200

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	C17	1.772199
S1	N13	1.660337
S1	O3	1.451786
S1	O4	1.446791
S2	C25	1.768926
S2	N12	1.659563
S2	O6	1.459260
S2	O7	1.458843
O5	C28	1.433165
O5	C24	1.315451
O8	C24	1.204971
O9	C26	1.213894
O10	C32	1.425872
O10	C29	1.322304
O11	C33	1.426123
O11	C30	1.321848
N12	C19	1.461795
N12	H39	1.016262
N13	C26	1.369146
N13	H40	1.029822
N14	C27	1.379479
N14	C26	1.372504
N14	H54	1.011390
N15	C29	1.325540
N15	C27	1.320239
N16	C30	1.330121
N16	C27	1.321798
C17	C21	1.394391
C17	C20	1.384338
C18	C19	1.506139
C18	C20	1.390253
C18	C22	1.388122
C19	H35	1.088885
C19	H34	1.087984
C20	H36	1.081719
C21	C24	1.493840
C21	C23	1.386452
C22	C23	1.386421
C22	H37	1.082153
C23	H38	1.081740
C25	H41	1.089054
C25	H43	1.088326
C25	H42	1.086487
C28	H44	1.089664
C28	H45	1.089056
C28	H46	1.085199
C29	C31	1.389466
C30	C31	1.383807
C31	H47	1.080054
C32	H49	1.089451
C32	H48	1.089412
C32	H50	1.086347
C33	H51	1.090026
C33	H52	1.089671
C33	H53	1.086270

Solvation input


CPCM Dielectric	-0.07269994Eh
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	-2407.87452651	Eh
Nuclear Repulsion	4042.69833282	Eh
Electronic Energy	-6450.57285933	Eh
One Electron Energy	-11350.46674283	Eh
Two Electron Energy	4899.89388350	Eh
Potential Energy	-4807.47489607	Eh
Kinetic Energy	2399.60036956	Eh
Virial Ratio	2.00344814
Dispersion correction	-0.032006079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98671	-0.82278	0.16393
y	-1.78123	0.33966	-1.44157
z	-5.97044	5.51194	-0.45850
μ [Debye]			3.86757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87452651	Eh
Final Single Point Energy	-2407.90653259
CPCM Dielectric	-0.07269994	Eh
Nuclear Repulsion	4042.69833282	Eh
Dispersion correction	-0.032006079	Eh

Report data

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