cyclosulfamuron_CONF4_gas

Title:	cyclosulfamuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428214
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF4_gas
S	-2.145554	2.271928	0.399463
O	-3.025840	-1.506240	-0.775683
O	-3.386554	2.351033	1.108344
O	-1.466735	3.441103	-0.104106
O	-2.163236	-0.243802	2.089351
O	3.118819	2.162029	-0.316487
O	3.956818	-2.343499	0.417902
N	-2.386987	1.203296	-0.860282
N	-0.951730	1.537173	1.333786
N	0.070828	-0.486148	1.902130
N	1.600893	0.883720	0.813496
N	2.012091	-1.414115	1.166519
C	-1.232272	-2.881349	-0.123063
C	-1.978900	-4.191384	-0.252525
C	-1.986311	-3.480492	1.042035
C	-1.824877	-1.681386	-0.762852
C	-0.909599	-0.691950	-1.399122
C	-1.249837	0.670429	-1.499823
C	0.275906	-1.131558	-1.986580
C	-0.412937	1.532640	-2.201814
C	1.115931	-0.263892	-2.660424
C	0.762136	1.071249	-2.769921
C	-1.106799	0.250259	1.796673
C	1.277806	-0.317283	1.261690
C	2.758388	0.990935	0.170706
C	3.174411	-1.284879	0.544333
C	3.615682	-0.085211	0.001112
C	2.288349	3.291637	-0.081295
C	3.528102	-3.574228	0.975537
H	-0.152449	-2.934162	-0.070423
H	-2.883796	-4.177082	-0.845226
H	-1.378904	-5.085197	-0.359132
H	-1.387119	-3.876940	1.851707
H	-2.887987	-2.969450	1.349228
H	0.535983	-2.180369	-1.937246
H	-0.695915	2.569225	-2.310139
H	-3.115758	0.523674	-0.656254
H	2.029787	-0.629756	-3.107237
H	1.396541	1.759286	-3.312718
H	-0.089449	-1.427630	2.229787
H	4.563256	0.006499	-0.506955
H	2.176066	3.493693	0.984738
H	1.299915	3.175155	-0.525506
H	2.795102	4.129962	-0.551278
H	2.604945	-3.928874	0.514710
H	3.371620	-3.500799	2.051979
H	4.326952	-4.282540	0.772908
H	0.003965	1.805543	1.080473

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	1.684648
S1	N8	1.669497
S1	O4	1.442687
S1	O3	1.431381
O2	C16	1.213735
O5	C23	1.202421
O6	C28	1.421622
O6	C25	1.318609
O7	C29	1.417550
O7	C26	1.322430
N8	C18	1.409280
N8	H37	1.017163
N9	C23	1.376393
N9	H48	1.024472
N10	C23	1.392918
N10	C24	1.376762
N10	H40	1.009671
N11	C25	1.328333
N11	C24	1.321995
N12	C26	1.324691
N12	C24	1.323356
C13	C14	1.513409
C13	C15	1.511622
C13	C16	1.483382
C13	H30	1.082395
C14	C15	1.476925
C14	H31	1.081821
C14	H32	1.081786
C15	H33	1.082484
C15	H34	1.080995
C16	C17	1.490489
C17	C18	1.407828
C17	C19	1.394197
C18	C20	1.391618
C19	C21	1.382950
C19	H35	1.081702
C20	C22	1.384350
C20	H36	1.079963
C21	C22	1.385555
C21	H38	1.081032
C22	H39	1.081893
C25	C27	1.386292
C26	C27	1.388889
C27	H41	1.079092
C28	H42	1.090807
C28	H43	1.089905
C28	H44	1.086495
C29	H45	1.091034
C29	H46	1.090232
C29	H47	1.086704

Total SCF energy

	Value	Units
Total Energy	-1782.69995207	Eh
Nuclear Repulsion	3363.78737489	Eh
Electronic Energy	-5146.48732696	Eh
One Electron Energy	-9130.94209583	Eh
Two Electron Energy	3984.45476887	Eh
Potential Energy	-3558.89927108	Eh
Kinetic Energy	1776.19931900	Eh
Virial Ratio	2.00365986
Dispersion correction	-0.036638148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.82618	-8.74491	3.08127
y	-16.42964	14.66620	-1.76343
z	-3.67458	3.00309	-0.67149
μ [Debye]			9.18390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.69995207	Eh
Final Single Point Energy	-1782.73659022
Nuclear Repulsion	3363.78737489	Eh
Dispersion correction	-0.036638148	Eh

Report data

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