propamocarb_CONF218_gas

Title:	propamocarb_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398029
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_CONF218_gas
O	-2.346205	1.263049	0.181054
O	-0.975285	-0.461214	0.682653
N	3.399227	-0.760702	0.341621
N	-0.165295	1.619362	0.262181
C	1.777605	0.631429	-0.924719
C	3.211075	0.141656	-0.774723
C	1.228993	1.252449	0.355597
C	4.795052	-1.065357	0.534876
C	2.603496	-1.963351	0.241051
C	-3.489018	0.422614	0.300128
C	-3.743750	-0.414925	-0.939834
C	-1.146120	0.700677	0.396412
C	-5.020188	-1.231650	-0.791267
H	1.751026	1.365254	-1.735290
H	1.123754	-0.185313	-1.237134
H	3.865182	1.005414	-0.614880
H	3.531695	-0.312761	-1.730269
H	1.360137	0.565956	1.190397
H	1.794964	2.151519	0.609033
H	-0.414583	2.537570	-0.060584
H	5.363869	-0.146461	0.686929
H	5.250795	-1.603760	-0.312712
H	4.923621	-1.681949	1.425441
H	2.806313	-2.605167	1.098975
H	2.811289	-2.548832	-0.669974
H	1.538099	-1.734580	0.262744
H	-4.322023	1.107944	0.467396
H	-3.402282	-0.218185	1.180913
H	-3.818830	0.239611	-1.811940
H	-2.898219	-1.082912	-1.110449
H	-4.955872	-1.920147	0.052538
H	-5.891450	-0.594046	-0.631698
H	-5.210393	-1.826872	-1.683501

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	C10	1.423563
O1	C12	1.342701
O2	C12	1.208764
N3	C8	1.441697
N3	C9	1.445568
N3	C6	1.447714
N4	C7	1.444781
N4	C12	1.350562
N4	H20	1.004703
C5	C7	1.525074
C5	C6	1.522239
C5	H14	1.093723
C5	H15	1.091875
C6	H17	1.105604
C6	H16	1.095209
C7	H19	1.092190
C7	H18	1.088744
C8	H23	1.090789
C8	H22	1.102717
C8	H21	1.091349
C9	H25	1.102693
C9	H26	1.089898
C9	H24	1.090457
C10	H27	1.091583
C10	H28	1.092670
C10	C11	1.517849
C11	H30	1.090981
C11	C13	1.522631
C11	H29	1.092988
C13	H32	1.091375
C13	H33	1.089288
C13	H31	1.090950

Total SCF energy

	Value	Units
Total Energy	-615.04561226	Eh
Nuclear Repulsion	849.66356108	Eh
Electronic Energy	-1464.70917334	Eh
One Electron Energy	-2521.08054589	Eh
Two Electron Energy	1056.37137255	Eh
Potential Energy	-1227.28340438	Eh
Kinetic Energy	612.23779212	Eh
Virial Ratio	2.00458616
Dispersion correction	-0.012041271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85245	-4.81386	0.03859
y	-6.90573	7.57453	0.66880
z	-4.15904	3.65103	-0.50801
μ [Debye]			2.13701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04561226	Eh
Final Single Point Energy	-615.05765353
Nuclear Repulsion	849.66356108	Eh
Dispersion correction	-0.012041271	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License