cyclosulfamuron_CONF32_gas

Title:	cyclosulfamuron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428219
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_CONF32_gas
S	-1.063851	1.672471	-1.775400
O	-3.763344	-1.304826	-1.614646
O	-0.874846	3.007472	-1.257666
O	-1.051597	1.409117	-3.186517
O	-0.504582	-1.291779	-1.534320
O	3.517117	2.835566	1.001291
O	5.522071	-1.313666	1.572084
N	-2.465342	1.020582	-1.208272
N	0.147196	0.822544	-0.988917
N	1.453899	-1.018983	-0.448906
N	2.470149	0.943074	0.273402
N	3.483364	-1.168591	0.561010
C	-3.260388	-3.028848	-0.104974
C	-2.771279	-3.972020	-1.178487
C	-4.181568	-4.043623	-0.743462
C	-3.413186	-1.606684	-0.489908
C	-3.117398	-0.558448	0.524543
C	-2.661869	0.718527	0.144458
C	-3.332977	-0.815228	1.877433
C	-2.406688	1.676044	1.122761
C	-3.089366	0.141280	2.844862
C	-2.613356	1.384603	2.458891
C	0.293650	-0.534841	-1.041071
C	2.509071	-0.374251	0.151666
C	3.512245	1.523736	0.858869
C	4.514664	-0.575200	1.142814
C	4.596373	0.800774	1.328053
C	2.408466	3.582507	0.519023
C	5.461076	-2.718521	1.383395
H	-2.916772	-3.238644	0.898120
H	-2.547100	-3.533448	-2.140721
H	-2.086492	-4.745974	-0.859373
H	-4.498922	-4.870607	-0.122585
H	-4.940473	-3.657470	-1.410592
H	-3.722141	-1.778201	2.179922
H	-2.074967	2.662217	0.833043
H	-2.876760	0.342762	-1.849733
H	-3.275135	-0.078737	3.886881
H	-2.420495	2.147090	3.201852
H	1.545169	-2.022593	-0.495491
H	5.443995	1.271435	1.801819
H	2.631719	4.620324	0.750600
H	1.477910	3.297683	1.012817
H	2.281620	3.477809	-0.559680
H	4.607831	-3.159676	1.899623
H	6.382706	-3.110615	1.805345
H	5.403147	-2.982891	0.327019
H	0.880538	1.364342	-0.521657

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	1.675579
S1	N8	1.646442
S1	O3	1.444299
S1	O4	1.435534
O2	C16	1.216045
O5	C23	1.205580
O6	C28	1.421130
O6	C25	1.319548
O7	C29	1.418782
O7	C26	1.320785
N8	C18	1.399907
N8	H37	1.019891
N9	C23	1.366259
N9	H48	1.024533
N10	C23	1.389687
N10	C24	1.374683
N10	H40	1.008828
N11	C25	1.328873
N11	C24	1.323510
N12	C26	1.324458
N12	C24	1.322038
C13	C15	1.511955
C13	C14	1.510375
C13	C16	1.481240
C13	H30	1.080872
C14	C15	1.477596
C14	H32	1.081560
C14	H31	1.080970
C15	H34	1.081718
C15	H33	1.081714
C16	C17	1.488422
C17	C18	1.408061
C17	C19	1.393815
C18	C20	1.392492
C19	C21	1.382090
C19	H35	1.081788
C20	C22	1.383074
C20	H36	1.080052
C21	C22	1.386150
C21	H38	1.081074
C22	H39	1.081930
C25	C27	1.384970
C26	C27	1.390789
C27	H41	1.079092
C28	H43	1.091280
C28	H44	1.091170
C28	H42	1.086524
C29	H47	1.090494
C29	H45	1.090475
C29	H46	1.086822

Total SCF energy

	Value	Units
Total Energy	-1782.70862232	Eh
Nuclear Repulsion	3125.22787043	Eh
Electronic Energy	-4907.93649274	Eh
One Electron Energy	-8654.82308016	Eh
Two Electron Energy	3746.88658742	Eh
Potential Energy	-3558.91435164	Eh
Kinetic Energy	1776.20572933	Eh
Virial Ratio	2.00366111
Dispersion correction	-0.026461493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18905	1.56027	1.37122
y	-13.14561	11.88672	-1.25889
z	10.88949	-8.35737	2.53212
μ [Debye]			7.98815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70862232	Eh
Final Single Point Energy	-1782.73508381
Nuclear Repulsion	3125.22787043	Eh
Dispersion correction	-0.026461493	Eh

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