iodosulfuron_CONF179_gas

Title:	iodosulfuron_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428325
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14IN5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
iodosulfuron_CONF179_gas
I	4.583197	-0.703484	-2.008766
S	0.387737	1.331421	1.267463
O	0.081122	1.251005	2.677956
O	1.041893	2.485385	0.707398
O	-0.999111	-1.342474	2.161112
O	0.519501	-2.153280	3.590495
O	-0.329668	1.038827	-1.625495
O	-7.072389	0.484206	-1.380206
N	-1.094479	1.124884	0.517445
N	-2.549068	0.858493	-1.281902
N	-3.752882	0.898593	0.711998
N	-4.808756	0.670003	-1.379081
N	-6.091972	0.735090	0.599067
C	1.339964	-0.105794	0.801383
C	1.237978	-1.313074	1.491468
C	2.295867	0.081031	-0.186058
C	2.137315	-2.324683	1.181762
C	3.153755	-0.961001	-0.499768
C	3.084922	-2.163092	0.185231
C	0.234591	-1.625967	2.554106
C	-1.235593	1.018985	-0.834414
C	-3.735011	0.808924	-0.612299
C	-4.965005	0.867437	1.267886
C	-5.951486	0.631897	-0.718245
C	-2.032244	-1.536546	3.119135
C	-5.050973	0.981106	2.751980
C	-7.017540	0.366347	-2.794920
H	2.367397	1.032270	-0.692238
H	-1.925508	1.037312	1.109440
H	2.093484	-3.257312	1.727834
H	3.764578	-2.972139	-0.042994
H	-2.624690	0.781067	-2.285846
H	-1.883902	-0.896394	3.989034
H	-2.087623	-2.574764	3.446190
H	-4.094419	1.257842	3.187104
H	-5.804137	1.717494	3.027347
H	-5.372210	0.029395	3.177947
H	-6.584082	1.253734	-3.256214
H	-6.440975	-0.505663	-3.103977
H	-8.048429	0.254328	-3.118166
H	-2.955450	-1.262286	2.616064

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C18	2.094444
S2	C14	1.785932
S2	N9	1.673962
S2	O3	1.445673
S2	O4	1.439870
O5	C25	1.422264
O5	C20	1.325456
O6	C20	1.197220
O7	C21	1.202873
O8	C27	1.420674
O8	C24	1.310125
N9	C21	1.363323
N9	H29	1.024078
N10	C21	1.396861
N10	C22	1.362823
N10	H32	1.009761
N11	C23	1.333876
N11	C22	1.327450
N12	C22	1.326719
N12	C24	1.320601
N13	C24	1.328795
N13	C23	1.317152
C14	C15	1.394325
C14	C16	1.386973
C15	C20	1.494619
C15	C17	1.388552
C16	C18	1.385719
C16	H28	1.079903
C17	C19	1.384610
C17	H30	1.081625
C18	C19	1.385274
C19	H31	1.081007
C23	C26	1.490921
C25	H33	1.090195
C25	H34	1.089921
C25	H41	1.086558
C26	H37	1.091052
C26	H36	1.088738
C26	H35	1.086697
C27	H39	1.090112
C27	H38	1.090015
C27	H40	1.086171

Total SCF energy

	Value	Units
Total Energy	-1963.16113535	Eh
Nuclear Repulsion	3067.79413307	Eh
Electronic Energy	-5030.95526842	Eh
One Electron Energy	-8901.57524050	Eh
Two Electron Energy	3870.61997209	Eh
Potential Energy	-3736.27763497	Eh
Kinetic Energy	1773.11649962	Eh
Virial Ratio	2.10718113
Dispersion correction	-0.023607772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-370.86780	368.80187	-2.06592
y	44.17894	-45.34271	-1.16377
z	151.99025	-153.07543	-1.08518
μ [Debye]			6.62820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16113535	Eh
Final Single Point Energy	-1963.18474312
Nuclear Repulsion	3067.79413307	Eh
Dispersion correction	-0.023607772	Eh

Report data

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