mesosulfuron_CONF331_water

Title:	mesosulfuron_CONF331_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428837
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_CONF331_water
S	-0.257699	1.049236	1.327222
S	5.608624	2.722214	-0.791300
O	-1.233072	2.040413	0.909801
O	0.424593	1.204450	2.593276
O	-1.004293	2.451135	-2.257124
O	4.462369	3.623103	-0.848197
O	6.037311	2.099095	-2.038068
O	-1.647653	0.390627	-1.664919
O	0.649861	-1.702066	1.884839
O	-4.915855	-5.354649	0.544362
O	-5.326533	-0.747802	0.185846
N	5.393096	1.489411	0.302434
N	-1.106567	-0.376971	1.322158
N	-1.332088	-2.683566	1.440053
N	-3.116462	-4.019819	0.999894
N	-3.329532	-1.676813	0.806583
C	0.955098	0.879165	0.046903
C	3.253533	0.543057	-0.566567
C	4.683586	0.297641	-0.163584
C	2.267271	0.629892	0.409072
C	0.596682	1.069416	-1.286813
C	2.899902	0.728225	-1.895893
C	1.587244	0.996239	-2.253537
C	-0.816339	1.259903	-1.733136
C	6.960538	3.601272	-0.062170
C	-0.517486	-1.586530	1.572111
C	-2.655274	-2.784477	1.063167
C	-2.313094	2.749056	-2.757715
C	-4.385055	-4.147218	0.636930
C	-4.602071	-1.821767	0.448655
C	-5.203144	-3.063446	0.342062
C	-4.107330	-6.492715	0.832364
C	-4.716953	0.538479	0.272292
H	5.243828	-0.149778	-0.981736
H	4.723121	-0.411078	0.661971
H	2.532561	0.502473	1.449967
H	3.650746	0.661960	-2.672070
H	1.336725	1.136122	-3.296448
H	5.020321	1.848263	1.177447
H	-2.081658	-0.378141	0.988236
H	7.828765	2.951501	0.002018
H	6.676321	3.951380	0.928184
H	7.178365	4.456207	-0.700417
H	-2.582144	2.086877	-3.579200
H	-2.266367	3.772316	-3.115866
H	-3.061053	2.677365	-1.968539
H	-6.235372	-3.181330	0.047244
H	-3.756691	-6.487722	1.863821
H	-3.252492	-6.561226	0.160472
H	-4.750888	-7.354301	0.678722
H	-4.352034	0.746388	1.278280
H	-3.905598	0.642272	-0.447194
H	-5.499341	1.251448	0.028181
H	-0.872173	-3.565009	1.625578

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	1.771727
S1	N13	1.659720
S1	O3	1.451904
S1	O4	1.446550
S2	C25	1.769758
S2	N12	1.662080
S2	O6	1.459020
S2	O7	1.458246
O5	C28	1.432588
O5	C24	1.314885
O8	C24	1.204731
O9	C26	1.214021
O10	C32	1.425430
O10	C29	1.322198
O11	C33	1.426036
O11	C30	1.321860
N12	C19	1.463179
N12	H39	1.016555
N13	C26	1.368403
N13	H40	1.030683
N14	C27	1.379510
N14	C26	1.372772
N14	H54	1.011377
N15	C29	1.325633
N15	C27	1.320139
N16	C30	1.329842
N16	C27	1.321885
C17	C21	1.394079
C17	C20	1.383872
C18	C19	1.505880
C18	C20	1.390009
C18	C22	1.387966
C19	H35	1.088755
C19	H34	1.087855
C20	H36	1.081701
C21	C24	1.494027
C21	C23	1.386046
C22	C23	1.386655
C22	H37	1.081947
C23	H38	1.081661
C25	H43	1.088908
C25	H42	1.088189
C25	H41	1.086343
C28	H46	1.089670
C28	H44	1.088902
C28	H45	1.085134
C29	C31	1.389525
C30	C31	1.383625
C31	H47	1.079958
C32	H49	1.089441
C32	H48	1.089438
C32	H50	1.086326
C33	H51	1.090139
C33	H52	1.089371
C33	H53	1.086299

Solvation input


CPCM Dielectric	-0.07306031Eh
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	-2407.87440918	Eh
Nuclear Repulsion	4052.61349563	Eh
Electronic Energy	-6460.48790481	Eh
One Electron Energy	-11370.39635186	Eh
Two Electron Energy	4909.90844705	Eh
Potential Energy	-4807.49025076	Eh
Kinetic Energy	2399.61584158	Eh
Virial Ratio	2.00344162
Dispersion correction	-0.032272978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87391	-0.68255	0.19136
y	-1.50335	0.04747	-1.45588
z	-5.79221	5.33863	-0.45358
μ [Debye]			3.90639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87440918	Eh
Final Single Point Energy	-2407.90668216
CPCM Dielectric	-0.07306031	Eh
Nuclear Repulsion	4052.61349563	Eh
Dispersion correction	-0.032272978	Eh

Report data

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