mesosulfuron_CONF334_octanol

Title:	mesosulfuron_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428871
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_octanol
S	-0.307438	1.103732	1.354996
S	5.687031	2.623774	-0.909042
O	-1.279725	2.078086	0.895296
O	0.361107	1.293242	2.622677
O	-0.988417	2.394876	-2.302843
O	4.610642	3.592849	-1.065916
O	6.081382	1.840493	-2.072961
O	-1.665996	0.375582	-1.615250
O	0.601046	-1.640527	1.979273
O	-4.888840	-5.340858	0.508063
O	-5.352065	-0.736873	0.160633
N	5.377872	1.533314	0.307830
N	-1.150752	-0.326562	1.375296
N	-1.368475	-2.632080	1.502529
N	-3.126483	-3.982766	1.012122
N	-3.361263	-1.643413	0.823276
C	0.922324	0.895948	0.095142
C	3.229876	0.539353	-0.474215
C	4.655496	0.311234	-0.042120
C	2.229095	0.655365	0.483045
C	0.583480	1.047238	-1.247967
C	2.895633	0.687490	-1.813834
C	1.588947	0.946191	-2.197381
C	-0.823678	1.229037	-1.717689
C	7.098284	3.472997	-0.260735
C	-0.558714	-1.530372	1.645611
C	-2.679284	-2.743530	1.092373
C	-2.287124	2.690786	-2.823763
C	-4.382445	-4.126321	0.615574
C	-4.622262	-1.801902	0.432225
C	-5.205767	-3.051127	0.302092
C	-4.064017	-6.459646	0.820745
C	-4.767490	0.556835	0.289578
H	5.214001	-0.219977	-0.810641
H	4.681413	-0.315097	0.849086
H	2.476735	0.557319	1.531561
H	3.657619	0.600308	-2.577172
H	1.354588	1.058287	-3.247680
H	4.989792	1.998872	1.123500
H	-2.120016	-0.335644	1.026747
H	7.391271	4.228718	-0.988680
H	7.911986	2.769252	-0.105954
H	6.836618	3.959326	0.677260
H	-3.034165	2.703757	-2.030246
H	-2.582018	1.976521	-3.591738
H	-2.212464	3.682162	-3.260583
H	-6.228954	-3.179551	-0.019582
H	-3.741472	-6.445200	1.862026
H	-3.187537	-6.509405	0.174430
H	-4.683331	-7.336540	0.650738
H	-4.436366	0.752263	1.310229
H	-3.936527	0.689814	-0.402822
H	-5.555268	1.261181	0.035136
H	-0.909570	-3.511591	1.700358

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	1.772772
S1	N13	1.660521
S1	O3	1.451217
S1	O4	1.445642
S2	C25	1.770061
S2	N12	1.662967
S2	O7	1.457309
S2	O6	1.456822
O5	C28	1.430231
O5	C24	1.314810
O8	C24	1.203486
O9	C26	1.211820
O10	C32	1.424707
O10	C29	1.320263
O11	C33	1.425495
O11	C30	1.319341
N12	C19	1.462112
N12	H39	1.016203
N13	C26	1.368480
N13	H40	1.030069
N14	C27	1.377995
N14	C26	1.374753
N14	H54	1.011568
N15	C29	1.324877
N15	C27	1.319899
N16	C30	1.329721
N16	C27	1.322031
C17	C21	1.393429
C17	C20	1.384196
C18	C19	1.507029
C18	C20	1.389737
C18	C22	1.388612
C19	H35	1.089592
C19	H34	1.088456
C20	H36	1.081815
C21	C24	1.494585
C21	C23	1.386565
C22	C23	1.386168
C22	H37	1.082085
C23	H38	1.081951
C25	H41	1.089431
C25	H43	1.088494
C25	H42	1.086888
C28	H44	1.089912
C28	H45	1.089460
C28	H46	1.085915
C29	C31	1.390026
C30	C31	1.384910
C31	H47	1.080222
C32	H48	1.090188
C32	H49	1.090145
C32	H50	1.086920
C33	H51	1.090671
C33	H52	1.089771
C33	H53	1.086940

Solvation input


CPCM Dielectric	-0.05914133Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87290492	Eh
Nuclear Repulsion	4049.02732185	Eh
Electronic Energy	-6456.90022677	Eh
One Electron Energy	-11362.89078644	Eh
Two Electron Energy	4905.99055968	Eh
Potential Energy	-4807.50328829	Eh
Kinetic Energy	2399.63038337	Eh
Virial Ratio	2.00343491
Dispersion correction	-0.032181464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20715	-1.01818	0.18897
y	-1.62759	0.34964	-1.27796
z	-5.97374	5.53023	-0.44351
μ [Debye]			3.47175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87290492	Eh
Final Single Point Energy	-2407.90508639
CPCM Dielectric	-0.05914133	Eh
Nuclear Repulsion	4049.02732185	Eh
Dispersion correction	-0.032181464	Eh

Report data

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