propamocarb_CONF56_gas

Title:	propamocarb_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF56_gas
O	-1.719745	0.610736	-0.794423
O	-0.723843	1.384234	1.079296
N	1.415827	-0.964756	0.309234
N	0.233102	1.615335	-0.976566
C	2.623268	1.112929	-0.398696
C	2.402264	0.039693	0.660774
C	1.498328	2.136538	-0.528197
C	0.979931	-1.689138	1.480038
C	1.886910	-1.867429	-0.713018
C	-2.857509	0.177630	-0.058850
C	-2.668622	-1.186677	0.577137
C	-0.724736	1.202020	-0.114238
C	-2.270517	-2.269369	-0.414838
H	3.529828	1.663368	-0.130056
H	2.837911	0.665225	-1.373670
H	2.066823	0.531389	1.577365
H	3.373671	-0.430400	0.901464
H	1.333694	2.626788	0.431258
H	1.808972	2.919386	-1.224993
H	0.166543	1.287559	-1.924831
H	1.794004	-2.231278	1.989267
H	0.220712	-2.422201	1.203545
H	0.530010	-0.999677	2.194294
H	2.779793	-2.441540	-0.413018
H	2.135062	-1.329836	-1.628483
H	1.102667	-2.582521	-0.966174
H	-3.662391	0.138195	-0.795633
H	-3.128956	0.916991	0.697347
H	-1.933370	-1.115440	1.379819
H	-3.616988	-1.451239	1.054241
H	-1.303926	-2.052946	-0.869498
H	-2.195793	-3.240199	0.075975
H	-3.001769	-2.365469	-1.219609

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	C12	1.342502
O1	C10	1.422377
O2	C12	1.207363
N3	C6	1.451053
N3	C8	1.444132
N3	C9	1.442823
N4	C12	1.353474
N4	H20	1.005522
N4	C7	1.439960
C5	C6	1.524190
C5	H14	1.094076
C5	H15	1.094114
C5	C7	1.526446
C6	H16	1.092897
C6	H17	1.105690
C7	H19	1.093104
C7	H18	1.089956
C8	H23	1.089930
C8	H21	1.102699
C8	H22	1.090983
C9	H25	1.090258
C9	H26	1.091092
C9	H24	1.103106
C10	H27	1.091897
C10	H28	1.091866
C10	C11	1.517067
C11	H29	1.090857
C11	H30	1.094084
C11	C13	1.521422
C13	H32	1.090409
C13	H33	1.091614
C13	H31	1.089887

Total SCF energy

	Value	Units
Total Energy	-615.04281292	Eh
Nuclear Repulsion	922.52211556	Eh
Electronic Energy	-1537.56492848	Eh
One Electron Energy	-2666.93164701	Eh
Two Electron Energy	1129.36671853	Eh
Potential Energy	-1227.28359853	Eh
Kinetic Energy	612.24078561	Eh
Virial Ratio	2.00457668
Dispersion correction	-0.016009674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57853	-4.18835	0.39019
y	-11.23106	10.86978	-0.36127
z	0.69380	-1.39539	-0.70159
μ [Debye]			2.23763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04281292	Eh
Final Single Point Energy	-615.0588226
Nuclear Repulsion	922.52211556	Eh
Dispersion correction	-0.016009674	Eh

Report data

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