propamocarb_CONF427_gas

Title:	propamocarb_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398013
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_CONF427_gas
O	-2.311115	0.705028	-0.253672
O	-0.746908	-0.914961	-0.379466
N	3.649795	-0.590991	-0.068286
N	-0.186398	1.286382	-0.467419
C	1.830643	0.800056	0.896663
C	3.318775	0.480161	0.847858
C	1.242045	1.068059	-0.484523
C	5.076924	-0.732796	-0.214851
C	3.025700	-1.848262	0.277358
C	-3.333285	-0.276805	-0.123089
C	-4.644100	0.440313	0.122453
C	-1.052132	0.253754	-0.364971
C	-5.790215	-0.548617	0.283708
H	1.277561	-0.013121	1.371041
H	1.689793	1.675240	1.537462
H	3.669715	0.267815	1.874523
H	3.861128	1.373365	0.520308
H	1.709140	1.950179	-0.927538
H	1.465633	0.238502	-1.153046
H	-0.540469	2.217112	-0.333605
H	5.516566	0.208774	-0.548307
H	5.302176	-1.485931	-0.971202
H	5.589733	-1.030120	0.714952
H	3.301376	-2.209842	1.281999
H	3.324717	-2.612020	-0.441311
H	1.939227	-1.776298	0.228262
H	-3.107061	-0.954658	0.704855
H	-3.391774	-0.885608	-1.030344
H	-4.558564	1.058001	1.019859
H	-4.853539	1.119503	-0.707433
H	-5.919124	-1.161641	-0.609638
H	-5.621267	-1.223751	1.124057
H	-6.732090	-0.031755	0.463647

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	1.342041
O1	C10	1.423334
O2	C12	1.208001
N3	C8	1.441627
N3	C9	1.445578
N3	C6	1.447847
N4	C12	1.351411
N4	H20	1.004754
N4	C7	1.445132
C5	H14	1.091875
C5	C6	1.522909
C5	H15	1.093805
C5	C7	1.525106
C6	H16	1.105573
C6	H17	1.095102
C7	H18	1.092051
C7	H19	1.088614
C8	H21	1.091344
C8	H22	1.090879
C8	H23	1.102682
C9	H26	1.089960
C9	H24	1.102742
C9	H25	1.090515
C10	H28	1.094154
C10	H27	1.093688
C10	C11	1.514195
C11	H29	1.092791
C11	H30	1.092646
C11	C13	1.522355
C13	H32	1.091117
C13	H33	1.089336
C13	H31	1.091093

Total SCF energy

	Value	Units
Total Energy	-615.04579532	Eh
Nuclear Repulsion	837.95969447	Eh
Electronic Energy	-1453.00548979	Eh
One Electron Energy	-2497.62959635	Eh
Two Electron Energy	1044.62410656	Eh
Potential Energy	-1227.28100143	Eh
Kinetic Energy	612.23520610	Eh
Virial Ratio	2.00459070
Dispersion correction	-0.011607612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69121	-3.82724	-0.13603
y	-2.94369	3.79281	0.84912
z	3.70986	-3.39687	0.31298
μ [Debye]			2.32609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04579532	Eh
Final Single Point Energy	-615.05740294
Nuclear Repulsion	837.95969447	Eh
Dispersion correction	-0.011607612	Eh

Report data

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