Isoprocarb_CONF1_water

Title:	Isoprocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382875
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_CONF1_water
O	0.860149	0.627497	-0.865938
O	1.662432	0.608948	1.246502
N	3.022181	0.297870	-0.556076
C	-0.619984	-1.785880	-0.205868
C	-1.177124	-0.384452	-0.087042
C	-1.471730	-2.643874	-1.139361
C	-0.493791	-2.436813	1.170794
C	-0.432647	0.753431	-0.382231
C	-2.491008	-0.183180	0.338840
C	-0.956076	2.032253	-0.269253
C	-3.034745	1.086031	0.455111
C	-2.266533	2.200819	0.146442
C	1.855675	0.515169	0.050162
C	4.274571	0.158432	0.147043
H	0.380350	-1.736878	-0.640140
H	-2.475223	-2.803364	-0.741391
H	-1.013654	-3.625127	-1.272803
H	-1.570578	-2.187181	-2.124752
H	-1.468322	-2.547179	1.650045
H	0.142489	-1.849329	1.833288
H	-0.054588	-3.431925	1.083465
H	-3.102896	-1.042570	0.585227
H	-0.339704	2.887596	-0.515846
H	-4.058878	1.204540	0.783531
H	-2.682121	3.195977	0.231489
H	3.039736	0.253858	-1.563567
H	4.810353	-0.715408	-0.217829
H	4.099171	0.026174	1.210234
H	4.908956	1.033916	0.008901

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	C8	1.386057
O1	C13	1.357545
O2	C13	1.215470
N3	C13	1.332471
N3	C14	1.443018
N3	H26	1.008605
C4	C7	1.528017
C4	C5	1.512787
C4	C6	1.527427
C4	H15	1.091632
C5	C9	1.395771
C5	C8	1.391460
C6	H16	1.091245
C6	H17	1.091099
C6	H18	1.090566
C7	H20	1.090361
C7	H21	1.091226
C7	H19	1.091592
C8	C10	1.386408
C9	C11	1.385664
C9	H22	1.083358
C10	C12	1.385104
C10	H23	1.082744
C11	H24	1.082013
C11	C12	1.388589
C12	H25	1.081797
C14	H28	1.085648
C14	H27	1.088021
C14	H29	1.089954

Solvation input


CPCM Dielectric	-0.02864229Eh
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	-633.50560481	Eh
Nuclear Repulsion	911.18924230	Eh
Electronic Energy	-1544.69484711	Eh
One Electron Energy	-2669.02995737	Eh
Two Electron Energy	1124.33511026	Eh
Potential Energy	-1264.19228174	Eh
Kinetic Energy	630.68667694	Eh
Virial Ratio	2.00446962
Dispersion correction	-0.011806262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52334	0.25166	0.77501
y	-10.92725	10.43337	-0.49387
z	0.19762	-1.58122	-1.38360
μ [Debye]			4.22191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.50560481	Eh
Final Single Point Energy	-633.51741107
CPCM Dielectric	-0.02864229	Eh
Nuclear Repulsion	911.1892423	Eh
Dispersion correction	-0.011806262	Eh

Report data

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