propamocarb_CONF225_gas

Title:	propamocarb_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398027
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_CONF225_gas
O	-2.339509	-0.091742	-1.112243
O	-1.399958	0.729430	0.773412
N	3.944599	-0.588817	0.409080
N	-0.263287	-0.663626	-0.614158
C	1.841910	0.591633	-0.204752
C	3.141163	0.604843	0.588977
C	0.985260	-0.630222	0.111085
C	4.988882	-0.681643	1.400228
C	4.478743	-0.711807	-0.925658
C	-3.563683	0.575400	-0.828233
C	-4.454236	-0.209978	0.117698
C	-1.339153	0.055458	-0.226530
C	-5.792442	0.489637	0.314862
H	1.281801	1.495077	0.045611
H	2.035152	0.642957	-1.280199
H	2.889468	0.676743	1.651525
H	3.708069	1.521664	0.346396
H	1.534145	-1.543155	-0.118145
H	0.772245	-0.660730	1.180945
H	-0.303300	-1.140056	-1.498294
H	5.527951	-1.623772	1.288663
H	4.557256	-0.667374	2.401969
H	5.728356	0.134149	1.342398
H	5.144970	0.119741	-1.210243
H	3.678187	-0.761320	-1.664098
H	5.049717	-1.637430	-1.011513
H	-4.053610	0.689376	-1.797082
H	-3.373371	1.575024	-0.430139
H	-4.613872	-1.213916	-0.284084
H	-3.952417	-0.325363	1.079999
H	-5.663346	1.481387	0.750683
H	-6.326710	0.610677	-0.629259
H	-6.437352	-0.079007	0.983750

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	1.344198
O1	C10	1.422794
O2	C12	1.207402
N3	C8	1.442747
N3	C9	1.442901
N3	C6	1.450068
N4	C7	1.444286
N4	C12	1.350861
N4	H20	1.005128
C5	C7	1.525297
C5	H15	1.093875
C5	H14	1.092069
C5	C6	1.522576
C6	H17	1.104893
C6	H16	1.094316
C7	H18	1.089618
C7	H19	1.091287
C8	H21	1.091169
C8	H22	1.090866
C8	H23	1.102580
C9	H24	1.102869
C9	H26	1.090945
C9	H25	1.090245
C10	H28	1.092678
C10	H27	1.091644
C10	C11	1.518120
C11	H30	1.091402
C11	H29	1.093071
C11	C13	1.522869
C13	H31	1.090951
C13	H32	1.091539
C13	H33	1.089347

Total SCF energy

	Value	Units
Total Energy	-615.04561971	Eh
Nuclear Repulsion	830.27935361	Eh
Electronic Energy	-1445.32497331	Eh
One Electron Energy	-2482.19317031	Eh
Two Electron Energy	1036.86819700	Eh
Potential Energy	-1227.27713168	Eh
Kinetic Energy	612.23151197	Eh
Virial Ratio	2.00459648
Dispersion correction	-0.011432319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46273	-6.09938	0.36335
y	0.04503	-0.40805	-0.36302
z	1.36730	-2.05325	-0.68595
μ [Debye]			2.17814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04561971	Eh
Final Single Point Energy	-615.05705203
Nuclear Repulsion	830.27935361	Eh
Dispersion correction	-0.011432319	Eh

Report data

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