Isoprocarb_CONF14_water

Title:	Isoprocarb_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382872
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_CONF14_water
O	0.892368	0.426274	0.798091
O	1.608936	0.785706	-1.313750
N	3.050034	0.232907	0.365014
C	-0.665636	-1.827066	-0.030832
C	-1.208604	-0.414648	-0.001876
C	-1.382932	-2.728219	-1.029779
C	-0.716899	-2.437757	1.371080
C	-0.414242	0.658563	0.398716
C	-2.534445	-0.124988	-0.320731
C	-0.893211	1.955369	0.466034
C	-3.036887	1.167299	-0.254025
C	-2.216160	2.213135	0.140613
C	1.854129	0.504769	-0.157216
C	4.277371	0.247055	-0.393737
H	0.382248	-1.790656	-0.339803
H	-0.859866	-3.682207	-1.104800
H	-1.412454	-2.289350	-2.028090
H	-2.408286	-2.947049	-0.727204
H	-1.748453	-2.517996	1.719533
H	-0.164085	-1.842465	2.098288
H	-0.286819	-3.440730	1.368793
H	-3.194196	-0.923151	-0.634992
H	-0.234543	2.755500	0.780005
H	-4.071395	1.354023	-0.510778
H	-2.598027	3.223946	0.193409
H	3.106891	0.021041	1.349352
H	4.075036	0.477219	-1.434831
H	4.768711	-0.723773	-0.349381
H	4.964220	0.998482	-0.006319

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	1.385889
O1	C13	1.357850
O2	C13	1.215161
N3	H26	1.008485
N3	C14	1.443004
N3	C13	1.332975
C4	H15	1.093092
C4	C5	1.513465
C4	C7	1.530009
C4	C6	1.524626
C5	C9	1.394068
C5	C8	1.394011
C6	H18	1.091233
C6	H16	1.090559
C6	H17	1.090918
C7	H19	1.091770
C7	H20	1.090324
C7	H21	1.091297
C8	C10	1.384070
C9	C11	1.388129
C9	H22	1.082172
C10	C12	1.386556
C10	H23	1.082881
C11	C12	1.386761
C11	H24	1.082125
C12	H25	1.081827
C14	H28	1.088986
C14	H29	1.089264
C14	H27	1.085261

Solvation input


CPCM Dielectric	-0.02878177Eh
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	-633.50540093	Eh
Nuclear Repulsion	909.62595770	Eh
Electronic Energy	-1543.13135863	Eh
One Electron Energy	-2665.85603047	Eh
Two Electron Energy	1122.72467184	Eh
Potential Energy	-1264.18772755	Eh
Kinetic Energy	630.68232662	Eh
Virial Ratio	2.00447622
Dispersion correction	-0.011632819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37238	0.47812	0.85050
y	-10.73824	10.09334	-0.64491
z	0.38100	0.90494	1.28595
μ [Debye]			4.24786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.50540093	Eh
Final Single Point Energy	-633.51703375
CPCM Dielectric	-0.02878177	Eh
Nuclear Repulsion	909.6259577	Eh
Dispersion correction	-0.011632819	Eh

Report data

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