ethoxisulfuron_CONF1300_water

Title:	ethoxisulfuron_CONF1300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427652
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1300_water
S	2.186625	1.768332	-0.302947
O	2.860680	0.301207	-0.290514
O	1.028877	-1.617077	-0.046460
O	2.544961	2.306246	0.981025
O	2.526929	2.440014	-1.526104
O	-1.355672	1.119841	3.646110
O	-4.904658	-1.025391	1.563599
O	0.135611	1.088685	-2.454606
N	0.571054	1.485012	-0.239198
N	-1.456649	0.610134	-0.934605
N	-1.380573	0.878692	1.372572
N	-3.177255	-0.215235	0.304498
C	2.632343	-0.548691	-1.373715
C	1.673374	-1.555427	-1.222822
C	3.369312	-0.406912	-2.530794
C	1.453627	-2.409666	-2.299577
C	3.146094	-1.271581	-3.592616
C	2.183658	-2.260313	-3.471332
C	0.152030	-2.720176	0.183018
C	-0.211035	1.063114	-1.297282
C	-2.018868	0.415401	0.310683
C	-0.263103	-2.713820	1.631378
C	-1.959224	0.683799	2.555031
C	-3.745163	-0.397980	1.489550
C	-3.175920	0.038347	2.680889
C	-0.080877	1.748944	3.526662
C	-5.512602	-1.509894	0.367725
H	4.121749	0.366897	-2.599826
H	0.713475	-3.194988	-2.240189
H	3.720517	-1.168617	-4.502332
H	1.994320	-2.936245	-4.294239
H	0.663557	-3.657963	-0.051946
H	-0.722313	-2.646952	-0.471033
H	0.145601	1.378385	0.700716
H	-2.016258	0.283609	-1.711739
H	-0.797465	-1.805465	1.905659
H	-0.932795	-3.554491	1.809571
H	0.594505	-2.821886	2.294896
H	-3.648908	-0.119209	3.638819
H	-0.129089	2.646668	2.910745
H	0.204376	2.029466	4.536286
H	0.668094	1.062031	3.130930
H	-6.435875	-1.987116	0.683590
H	-5.745972	-0.700226	-0.322583
H	-4.883213	-2.243935	-0.133982

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	N9	1.641464
S1	O2	1.614608
S1	O4	1.437477
S1	O5	1.436341
O2	C13	1.395632
O3	C19	1.427707
O3	C14	1.342760
O6	C26	1.426584
O6	C23	1.320932
O7	C27	1.426343
O7	C24	1.320438
O8	C20	1.208394
N9	C20	1.381739
N9	H34	1.037216
N10	C21	1.380128
N10	C20	1.374147
N10	H35	1.011790
N11	C23	1.330800
N11	C21	1.322750
N12	C24	1.326749
N12	C21	1.318939
C13	C14	1.398538
C13	C15	1.379151
C14	C16	1.391910
C15	C17	1.387424
C15	H28	1.081530
C16	C18	1.388619
C16	H29	1.080779
C17	C18	1.385130
C17	H30	1.080808
C18	H31	1.081623
C19	C22	1.506693
C19	H33	1.094358
C19	H32	1.093761
C22	H38	1.089691
C22	H37	1.089481
C22	H36	1.088982
C23	C25	1.383039
C24	C25	1.390578
C25	H39	1.079894
C26	H42	1.090601
C26	H40	1.089764
C26	H41	1.086003
C27	H45	1.089338
C27	H44	1.089288
C27	H43	1.086253

Solvation input


CPCM Dielectric	-0.04635005Eh
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	-1726.38984192	Eh
Nuclear Repulsion	2973.79447100	Eh
Electronic Energy	-4700.18431292	Eh
One Electron Energy	-8280.02123287	Eh
Two Electron Energy	3579.83691996	Eh
Potential Energy	-3446.48395339	Eh
Kinetic Energy	1720.09411147	Eh
Virial Ratio	2.00366011
Dispersion correction	-0.027987569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.69495	8.52704	-3.16791
y	-18.18509	15.17308	-3.01201
z	5.16317	-4.19462	0.96855
μ [Debye]			11.38031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38984192	Eh
Final Single Point Energy	-1726.41782949
CPCM Dielectric	-0.04635005	Eh
Nuclear Repulsion	2973.794471	Eh
Dispersion correction	-0.027987569	Eh

Report data

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