Isoproturon_0a

Title:	Isoproturon_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285283
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19N2O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
Isoproturon_0a
C	-4.392332	1.521658	-0.261702
C	-4.005362	0.157529	0.312735
C	-4.787178	-0.974250	-0.357607
C	-2.514244	-0.078826	0.215584
C	-1.748022	-0.274031	1.361443
C	-0.382888	-0.500471	1.285249
C	0.230470	-0.528440	0.041506
N	1.648837	-0.760118	-0.049767
C	2.532110	0.233897	0.008238
O	2.105998	1.462233	0.154624
N	3.829313	0.038984	-0.075724
C	4.356142	-1.310363	-0.243402
C	4.788441	1.141712	-0.004090
C	-0.510316	-0.335335	-1.118388
C	-1.871637	-0.113252	-1.023003
H	-5.458530	1.700029	-0.122781
H	-4.187987	1.575897	-1.332786
H	-3.848965	2.330877	0.227303
H	-4.259276	0.156733	1.375631
H	-4.592914	-1.010465	-1.431332
H	-5.858202	-0.823719	-0.222694
H	-4.526408	-1.944974	0.064916
H	-2.227226	-0.254045	2.332217
H	0.200736	-0.661051	2.183393
H	1.983512	-1.701807	-0.160834
H	4.098614	-1.943523	0.607513
H	5.438278	-1.249008	-0.299369
H	3.996981	-1.761730	-1.169904
H	5.457408	0.981745	0.840170
H	4.270985	2.084654	0.125027
H	5.368459	1.174640	-0.925185
H	-0.022418	-0.365283	-2.084795
H	-2.442679	0.032882	-1.930945
H	1.139054	1.482651	0.208183

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.529893
C1	H17	1.091751
C1	H18	1.090509
C1	H16	1.089905
C2	C3	1.530202
C2	C4	1.512857
C2	H19	1.092804
C3	H20	1.091758
C3	H22	1.090336
C3	H21	1.089933
C4	C15	1.395789
C4	C5	1.392190
C5	C6	1.385883
C5	H23	1.082792
C6	C7	1.387043
C6	H24	1.083082
C7	N8	1.440059
C7	C14	1.389751
N8	C9	1.331015
N8	H25	1.005545
C9	N11	1.314449
C9	O10	1.308361
O10	H34	0.968641
N11	C13	1.463239
N11	C12	1.458219
C12	H26	1.091453
C12	H28	1.091391
C12	H27	1.085318
C13	H31	1.089000
C13	H29	1.088982
C13	H30	1.083315
C14	C15	1.382611
C14	H32	1.082998
C15	H33	1.082498

Total SCF energy

	Value	Units
Total Energy	-653.30852429	Eh
Nuclear Repulsion	986.47438044	Eh
Electronic Energy	-1639.78290472	Eh
One Electron Energy	-2825.46875517	Eh
Two Electron Energy	1185.68585045	Eh
Potential Energy	-1303.09179413	Eh
Kinetic Energy	649.78326984	Eh
Virial Ratio	2.00542528
Dispersion correction	-0.013174592	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51565	8.62408	3.10844
y	-0.19698	-0.22885	-0.42583
z	-1.74525	1.69624	-0.04901
μ [Debye]			7.97579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-653.30852429	Eh
Nuclear Repulsion	986.47438044	Eh
Zero point vibrational energy	0.30050714	Eh
Dispersion correction	-0.013174592	Eh

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