propamocarb_CONF12_gas

Title:	propamocarb_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398044
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_CONF12_gas
O	-1.504767	-0.172736	-0.947252
O	-1.457791	1.849038	0.058925
N	2.463287	-0.953918	-0.053274
N	0.404329	0.930889	-0.885569
C	2.133440	1.362838	0.846407
C	3.094623	0.225343	0.518537
C	1.353106	1.881004	-0.359714
C	1.633298	-1.653799	0.903077
C	3.442247	-1.845550	-0.633695
C	-2.885443	-0.321165	-0.646008
C	-3.122525	-0.868793	0.750266
C	-0.898704	0.953605	-0.528268
C	-4.603707	-1.120045	0.996585
H	1.435313	1.083924	1.639768
H	2.730316	2.183930	1.253353
H	3.677316	-0.031391	1.420777
H	3.818646	0.596977	-0.213432
H	0.813850	2.788137	-0.092625
H	2.052669	2.152574	-1.155697
H	0.799986	0.048517	-1.178360
H	1.161307	-2.512324	0.424347
H	0.832579	-1.013139	1.270351
H	2.198838	-2.020446	1.774007
H	2.942064	-2.690305	-1.108756
H	4.156220	-2.249830	0.100906
H	4.014025	-1.325866	-1.403479
H	-3.264552	-1.022040	-1.392401
H	-3.414248	0.625583	-0.777897
H	-2.561716	-1.799055	0.873902
H	-2.740338	-0.161786	1.488955
H	-5.183328	-0.200110	0.907349
H	-5.013305	-1.838526	0.284314
H	-4.774773	-1.518001	1.996152

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	1.345921
O1	C10	1.420931
O2	C12	1.207963
N3	C9	1.445773
N3	C8	1.446832
N3	C6	1.454720
N4	C12	1.351323
N4	H20	1.010372
N4	C7	1.442019
C5	C6	1.524882
C5	H15	1.093644
C5	H14	1.092976
C5	C7	1.527136
C6	H16	1.104301
C6	H17	1.094577
C7	H19	1.093950
C7	H18	1.088588
C8	H22	1.089260
C8	H23	1.101265
C8	H21	1.090423
C9	H25	1.101289
C9	H26	1.090674
C9	H24	1.090631
C10	C11	1.518448
C10	H27	1.091811
C10	H28	1.092411
C11	H29	1.093243
C11	C13	1.522400
C11	H30	1.091598
C13	H33	1.089388
C13	H31	1.090965
C13	H32	1.091474

Total SCF energy

	Value	Units
Total Energy	-615.04732419	Eh
Nuclear Repulsion	877.49597149	Eh
Electronic Energy	-1492.54329568	Eh
One Electron Energy	-2576.54933758	Eh
Two Electron Energy	1084.00604189	Eh
Potential Energy	-1227.28990348	Eh
Kinetic Energy	612.24257929	Eh
Virial Ratio	2.00458110
Dispersion correction	-0.013142309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60140	-2.71837	0.88303
y	-8.41480	7.50566	-0.90914
z	5.61708	-5.52647	0.09061
μ [Debye]			3.22967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04732419	Eh
Final Single Point Energy	-615.0604665
Nuclear Repulsion	877.49597149	Eh
Dispersion correction	-0.013142309	Eh

Report data

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