isoproturon_CONF3_gas

Title:	isoproturon_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402787
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_CONF3_gas
O	-3.671340	0.911634	1.394090
N	-1.641045	-0.083702	1.315153
N	-2.979979	0.064651	-0.595028
C	3.705649	0.042556	-0.755134
C	2.293220	0.011600	-0.221335
C	4.150280	-1.329660	-1.259382
C	4.683394	0.589111	0.284526
C	1.297210	0.806325	-0.774466
C	1.937460	-0.804844	0.849234
C	-0.348548	-0.033478	0.768017
C	-0.001574	0.801991	-0.288506
C	0.640707	-0.839544	1.328720
C	-2.827182	0.342301	0.733821
C	-4.121321	0.632150	-1.273534
C	-2.361275	-1.058452	-1.262253
H	3.715410	0.727231	-1.609660
H	4.186638	-2.060402	-0.449490
H	5.148689	-1.278069	-1.696459
H	3.469907	-1.713451	-2.019541
H	4.740868	-0.062576	1.158282
H	4.383076	1.578104	0.630333
H	5.689240	0.668349	-0.131197
H	1.541288	1.463156	-1.601447
H	2.679820	-1.442287	1.315199
H	-0.739253	1.457008	-0.732075
H	0.386383	-1.504714	2.145254
H	-1.682426	-0.015894	2.319976
H	-3.875370	0.776611	-2.326138
H	-4.382153	1.595321	-0.845693
H	-5.001429	-0.015007	-1.213851
H	-1.687270	-0.740967	-2.061527
H	-3.135237	-1.693237	-1.701639
H	-1.793694	-1.671713	-0.568999

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	1.213548
N2	C10	1.404432
N2	H27	1.007958
N2	C13	1.387929
N3	C13	1.366117
N3	C14	1.443983
N3	C15	1.445456
C4	C5	1.510250
C4	C7	1.528267
C4	H16	1.095030
C4	C6	1.528051
C5	C8	1.389092
C5	C9	1.392575
C6	H17	1.091435
C6	H19	1.089975
C6	H18	1.091109
C7	H22	1.091252
C7	H21	1.089899
C7	H20	1.091535
C8	H23	1.083927
C8	C11	1.386728
C9	H24	1.083769
C9	C12	1.382996
C10	C11	1.390913
C10	C12	1.393828
C11	H25	1.081652
C12	H26	1.083448
C14	H28	1.090567
C14	H29	1.085716
C14	H30	1.094059
C15	H33	1.085743
C15	H31	1.092666
C15	H32	1.093174

Total SCF energy

	Value	Units
Total Energy	-652.92678497	Eh
Nuclear Repulsion	993.14404500	Eh
Electronic Energy	-1646.07082997	Eh
One Electron Energy	-2854.92149313	Eh
Two Electron Energy	1208.85066315	Eh
Potential Energy	-1302.90633270	Eh
Kinetic Energy	649.97954772	Eh
Virial Ratio	2.00453435
Dispersion correction	-0.013723091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80605	-11.84869	0.95736
y	-3.69783	3.08110	-0.61673
z	-8.82160	7.93369	-0.88792
μ [Debye]			3.67048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-652.92678497	Eh
Final Single Point Energy	-652.94050806
Nuclear Repulsion	993.144045	Eh
Dispersion correction	-0.013723091	Eh

Report data

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