mesosulfuron_CONF312_water

Title:	mesosulfuron_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428842
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_CONF312_water
S	0.039595	0.775417	1.143171
S	5.356433	2.687529	0.515806
O	-0.992967	1.795861	1.134254
O	0.943109	0.684599	2.271102
O	-1.374017	2.802153	-2.011635
O	4.648378	3.488174	-0.474814
O	6.750101	2.996710	0.812016
O	-1.828178	0.653329	-1.584416
O	1.028966	-1.997035	0.925060
O	-4.717228	-5.499427	-0.007446
O	-5.156859	-0.923594	0.613186
N	5.230958	1.101718	0.055056
N	-0.796497	-0.648341	0.990468
N	-1.007548	-2.937072	0.672374
N	-2.853421	-4.220683	0.339096
N	-3.083567	-1.891358	0.643874
C	1.007043	0.945879	-0.333301
C	3.192965	1.003016	-1.328370
C	4.676978	0.778528	-1.251263
C	2.372413	0.742219	-0.237496
C	0.422519	1.411001	-1.511458
C	2.617017	1.465650	-2.501769
C	1.248651	1.667417	-2.595019
C	-1.051107	1.568792	-1.684479
C	4.460652	2.756114	2.041953
C	-0.176292	-1.861733	0.869483
C	-2.379807	-3.006028	0.547737
C	-2.759923	3.075314	-2.251781
C	-4.169444	-4.315934	0.211083
C	-4.402497	-2.004936	0.518576
C	-5.021706	-3.221493	0.293061
C	-3.876967	-6.647338	-0.103432
C	-4.533649	0.340099	0.834082
H	5.175200	1.302727	-2.069001
H	4.883738	-0.282219	-1.397635
H	2.808394	0.394454	0.688574
H	3.241309	1.687732	-3.357572
H	0.827265	2.028834	-3.523153
H	6.052767	0.563354	0.303483
H	-1.815624	-0.614233	0.841853
H	4.913908	2.076217	2.759772
H	3.421088	2.483403	1.875860
H	4.514767	3.776635	2.418293
H	-2.810237	4.123540	-2.529990
H	-3.352145	2.910580	-1.351021
H	-3.150544	2.463862	-3.065132
H	-6.092654	-3.313241	0.187865
H	-3.332168	-6.826851	0.822730
H	-3.170112	-6.562333	-0.928005
H	-4.545223	-7.482865	-0.291688
H	-3.982771	0.359928	1.774562
H	-3.873327	0.607517	0.009913
H	-5.344002	1.061536	0.887051
H	-0.525223	-3.821675	0.586264

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	1.773410
S1	N13	1.658148
S1	O3	1.451747
S1	O4	1.448038
S2	C25	1.770947
S2	N12	1.656149
S2	O7	1.457959
S2	O6	1.457293
O5	C28	1.432837
O5	C24	1.316238
O8	C24	1.204958
O9	C26	1.214101
O10	C32	1.425816
O10	C29	1.322300
O11	C33	1.426221
O11	C30	1.321860
N12	C19	1.455271
N12	H39	1.013372
N13	C26	1.368069
N13	H40	1.030471
N14	C27	1.379632
N14	C26	1.373387
N14	H54	1.011224
N15	C29	1.325661
N15	C27	1.320314
N16	C30	1.329728
N16	C27	1.321745
C17	C21	1.395013
C17	C20	1.383796
C18	C19	1.502876
C18	C20	1.389722
C18	C22	1.386583
C19	H34	1.091653
C19	H35	1.090577
C20	H36	1.081030
C21	C24	1.492115
C21	C23	1.386488
C22	C23	1.386301
C22	H37	1.082340
C23	H38	1.081490
C25	H43	1.089047
C25	H41	1.087642
C25	H42	1.087498
C28	H45	1.090519
C28	H46	1.089953
C28	H44	1.085684
C29	C31	1.389558
C30	C31	1.383578
C31	H47	1.080006
C32	H48	1.089407
C32	H49	1.089399
C32	H50	1.086329
C33	H51	1.090120
C33	H52	1.089400
C33	H53	1.086255

Solvation input


CPCM Dielectric	-0.07004734Eh
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	-2407.87384507	Eh
Nuclear Repulsion	4084.91624139	Eh
Electronic Energy	-6492.79008646	Eh
One Electron Energy	-11434.44270248	Eh
Two Electron Energy	4941.65261602	Eh
Potential Energy	-4807.47421094	Eh
Kinetic Energy	2399.60036587	Eh
Virial Ratio	2.00344786
Dispersion correction	-0.032886297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73754	4.95747	-1.78007
y	-2.48395	0.14597	-2.33798
z	-5.44994	3.54242	-1.90753
μ [Debye]			8.90480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87384507	Eh
Final Single Point Energy	-2407.90673136
CPCM Dielectric	-0.07004734	Eh
Nuclear Repulsion	4084.91624139	Eh
Dispersion correction	-0.032886297	Eh

Report data

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