Isoprocarb_CONF12_water

Title:	Isoprocarb_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382873
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Isoprocarb_CONF12_water
O	0.747247	0.227707	-0.734127
O	1.581275	0.640967	1.327868
N	2.939919	0.169738	-0.429932
C	-1.172313	-1.925683	-0.172522
C	-1.455385	-0.442951	-0.050939
C	-0.071421	-2.435225	0.757898
C	-0.918031	-2.350816	-1.618089
C	-0.527599	0.562525	-0.311672
C	-2.737245	-0.026513	0.313023
C	-0.849385	1.908281	-0.220213
C	-3.078449	1.313188	0.416267
C	-2.130277	2.288475	0.144695
C	1.759688	0.368723	0.156992
C	4.172222	0.157614	0.322908
H	-2.095351	-2.420656	0.141391
H	-0.118742	-3.523875	0.813436
H	-0.185863	-2.051060	1.771814
H	0.929000	-2.184693	0.406704
H	0.019126	-1.953003	-2.006981
H	-1.722401	-2.021861	-2.276993
H	-0.863166	-3.438788	-1.684065
H	-3.486268	-0.780961	0.521576
H	-0.097958	2.655081	-0.445769
H	-4.083789	1.592973	0.702070
H	-2.381857	3.338171	0.215684
H	2.961009	-0.119696	-1.395274
H	4.226262	1.008180	0.998553
H	5.001196	0.231258	-0.374271
H	4.291312	-0.758132	0.903201

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	1.356103
O1	C8	1.384126
O2	C13	1.215277
N3	C13	1.333049
N3	H26	1.008019
N3	C14	1.444121
C4	H15	1.093407
C4	C5	1.514400
C4	C7	1.528091
C4	C6	1.528816
C5	C9	1.396085
C5	C8	1.392749
C6	H17	1.090278
C6	H18	1.089470
C6	H16	1.091092
C7	H21	1.091351
C7	H20	1.090586
C7	H19	1.089842
C8	C10	1.386712
C9	C11	1.386318
C9	H22	1.083384
C10	C12	1.385059
C10	H23	1.083157
C11	H24	1.081976
C11	C12	1.387071
C12	H25	1.081755
C14	H29	1.090648
C14	H27	1.087602
C14	H28	1.085670

Solvation input


CPCM Dielectric	-0.02939811Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-633.50458680	Eh
Nuclear Repulsion	917.08756101	Eh
Electronic Energy	-1550.59214781	Eh
One Electron Energy	-2680.81546067	Eh
Two Electron Energy	1130.22331285	Eh
Potential Energy	-1264.19299482	Eh
Kinetic Energy	630.68840802	Eh
Virial Ratio	2.00446525
Dispersion correction	-0.012392637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53835	-1.85430	0.68405
y	-9.67885	9.08403	-0.59481
z	-1.49552	0.11693	-1.37860
μ [Debye]			4.19378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.5045868	Eh
Final Single Point Energy	-633.51697944
CPCM Dielectric	-0.02939811	Eh
Nuclear Repulsion	917.08756101	Eh
Dispersion correction	-0.012392637	Eh

Report data

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