isoproturon_CONF4_gas

Title:	isoproturon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402786
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
isoproturon_CONF4_gas
O	-3.705381	0.715889	1.351175
N	-1.707198	1.255743	0.437773
N	-2.876112	-0.641559	-0.268104
C	3.787309	-0.192659	-0.336474
C	2.338038	0.174832	-0.122961
C	3.937953	-1.270672	-1.409188
C	4.462425	-0.614564	0.967634
C	1.872588	1.454880	-0.396217
C	1.414593	-0.752796	0.351919
C	-0.373131	0.858347	0.251320
C	0.539536	1.793255	-0.226303
C	0.085236	-0.423325	0.550797
C	-2.826805	0.444688	0.559158
C	-2.242117	-0.700313	-1.565766
C	-3.935933	-1.599512	-0.058666
H	4.300452	0.705099	-0.696594
H	3.459759	-2.203905	-1.106065
H	4.990426	-1.488664	-1.597570
H	3.485328	-0.959293	-2.350634
H	4.017928	-1.525130	1.373258
H	4.375706	0.161211	1.728216
H	5.523520	-0.813133	0.808514
H	2.562068	2.205153	-0.765458
H	1.735463	-1.760095	0.590985
H	0.201584	2.792284	-0.474155
H	-0.594553	-1.165411	0.947235
H	-1.829970	2.124741	0.933421
H	-1.503020	-1.502719	-1.624368
H	-1.744473	0.232862	-1.811050
H	-2.999075	-0.878998	-2.334176
H	-4.837337	-1.349352	-0.626739
H	-4.203749	-1.651632	0.992537
H	-3.594269	-2.585117	-0.378317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.213564
N2	C10	1.404430
N2	C13	1.387827
N2	H27	1.007917
N3	C13	1.366282
N3	C15	1.443869
N3	C14	1.445451
C4	C7	1.527902
C4	C5	1.510306
C4	H16	1.094976
C4	C6	1.528241
C5	C8	1.389185
C5	C9	1.392392
C6	H18	1.091196
C6	H19	1.090021
C6	H17	1.091548
C7	H21	1.089877
C7	H20	1.091439
C7	H22	1.091179
C8	H23	1.083804
C8	C11	1.385784
C9	H24	1.083864
C9	C12	1.383941
C10	C12	1.393725
C10	C11	1.391092
C11	H25	1.083375
C12	H26	1.081650
C14	H28	1.092499
C14	H30	1.093329
C14	H29	1.085647
C15	H33	1.091022
C15	H32	1.086034
C15	H31	1.094448

Total SCF energy

	Value	Units
Total Energy	-652.92673629	Eh
Nuclear Repulsion	995.01947647	Eh
Electronic Energy	-1647.94621276	Eh
One Electron Energy	-2858.67010332	Eh
Two Electron Energy	1210.72389056	Eh
Potential Energy	-1302.90465314	Eh
Kinetic Energy	649.97791685	Eh
Virial Ratio	2.00453680
Dispersion correction	-0.013755312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.54006	-11.52624	1.01382
y	-9.08143	8.65503	-0.42640
z	-6.00110	5.05888	-0.94222
μ [Debye]			3.68115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-652.92673629	Eh
Final Single Point Energy	-652.9404916
Nuclear Repulsion	995.01947647	Eh
Dispersion correction	-0.013755312	Eh

Report data

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