mesosulfuron_CONF248_water

Title:	mesosulfuron_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428867
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_CONF248_water
S	-0.647144	1.523159	-1.752985
S	4.941979	-0.249645	0.326424
O	-0.089610	1.486553	-3.086824
O	-1.824552	2.328776	-1.488489
O	-1.522007	3.681949	1.467949
O	5.476593	0.462865	1.479206
O	5.667344	-1.388864	-0.215863
O	-1.684458	1.449988	1.413813
O	0.902612	-0.981729	-1.787505
O	-3.279789	-5.332018	1.321343
O	-4.963905	-1.093176	0.471825
N	4.831094	0.846103	-0.895435
N	-1.089720	-0.010852	-1.292708
N	-0.678754	-2.241159	-0.789968
N	-1.971403	-3.786012	0.260350
N	-2.829629	-1.626667	-0.157883
C	0.631042	1.997044	-0.618406
C	2.970243	2.353014	-0.205177
C	4.402432	2.215662	-0.647222
C	1.943379	1.940923	-1.049116
C	0.303336	2.493400	0.644598
C	2.649653	2.857189	1.045569
C	1.327952	2.941078	1.462518
C	-1.084768	2.471805	1.195694
C	3.310187	-0.821841	0.739738
C	-0.217508	-1.065506	-1.325851
C	-1.887944	-2.552773	-0.202949
C	-2.823676	3.791390	2.056809
C	-3.123259	-4.115205	0.828322
C	-3.981205	-1.974870	0.409010
C	-4.194492	-3.236695	0.935748
C	-2.202930	-6.261896	1.230971
C	-4.765880	0.208107	-0.077521
H	5.069890	2.671618	0.080829
H	4.556946	2.750827	-1.583335
H	2.177503	1.576388	-2.040193
H	3.434739	3.191652	1.711267
H	1.103991	3.335316	2.444472
H	4.512142	0.439823	-1.767931
H	-1.995596	-0.150828	-0.822860
H	3.419311	-1.598760	1.495679
H	2.834641	-1.237237	-0.145195
H	2.712351	-0.009109	1.144196
H	-3.587171	3.375652	1.400318
H	-3.001410	4.853972	2.186968
H	-2.861572	3.294386	3.024857
H	-5.129186	-3.519025	1.397202
H	-1.320781	-5.911299	1.765492
H	-1.937817	-6.472344	0.195478
H	-2.564305	-7.173355	1.698676
H	-4.547950	0.167174	-1.144780
H	-5.704527	0.734702	0.069834
H	-3.974181	0.745227	0.443857
H	-0.010509	-2.999767	-0.818796

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	1.773583
S1	N13	1.661601
S1	O4	1.450954
S1	O3	1.446136
S2	C25	1.777915
S2	N12	1.644962
S2	O6	1.456842
S2	O7	1.455352
O5	C28	1.432856
O5	C24	1.315199
O8	C24	1.204705
O9	C26	1.214418
O10	C32	1.425646
O10	C29	1.322197
O11	C33	1.426300
O11	C30	1.321752
N12	C19	1.456383
N12	H39	1.013925
N13	C26	1.368995
N13	H40	1.030030
N14	C27	1.379795
N14	C26	1.371889
N14	H54	1.011370
N15	C29	1.325795
N15	C27	1.320034
N16	C30	1.329940
N16	C27	1.321542
C17	C21	1.396044
C17	C20	1.382349
C18	C19	1.505136
C18	C20	1.391582
C18	C22	1.386123
C19	H35	1.089304
C19	H34	1.087867
C20	H36	1.081635
C21	C24	1.493655
C21	C23	1.385369
C22	C23	1.388444
C22	H37	1.082303
C23	H38	1.081580
C25	H41	1.089476
C25	H42	1.087108
C25	H43	1.086981
C28	H44	1.089377
C28	H46	1.088837
C28	H45	1.085178
C29	C31	1.389554
C30	C31	1.383888
C31	H47	1.079955
C32	H49	1.089412
C32	H48	1.089412
C32	H50	1.086323
C33	H51	1.090051
C33	H53	1.089550
C33	H52	1.086312

Solvation input


CPCM Dielectric	-0.06916631Eh
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	-2407.87665510	Eh
Nuclear Repulsion	4155.62912262	Eh
Electronic Energy	-6563.50577772	Eh
One Electron Energy	-11573.58878417	Eh
Two Electron Energy	5010.08300644	Eh
Potential Energy	-4807.48206705	Eh
Kinetic Energy	2399.60541195	Eh
Virial Ratio	2.00344692
Dispersion correction	-0.034702018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71856	4.03177	-2.68679
y	-1.57093	1.96938	0.39845
z	10.28192	-8.39551	1.88641
μ [Debye]			8.40568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8766551	Eh
Final Single Point Energy	-2407.91135712
CPCM Dielectric	-0.06916631	Eh
Nuclear Repulsion	4155.62912262	Eh
Dispersion correction	-0.034702018	Eh

Report data

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