propamocarb_CONF187_gas

Title:	propamocarb_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398034
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_CONF187_gas
O	-2.290217	1.185637	-0.445778
O	-0.955374	-0.622007	-0.212920
N	3.405969	-0.810559	0.524619
N	-0.219750	1.469922	0.279706
C	2.020495	0.898463	-0.629174
C	3.413809	0.395033	-0.276825
C	1.133409	1.075597	0.598258
C	4.730762	-1.139537	0.988146
C	2.783223	-1.930823	-0.143639
C	-3.380793	0.359847	-0.839010
C	-4.120985	-0.235810	0.344689
C	-1.137432	0.570234	-0.135838
C	-5.336687	-1.030243	-0.113084
H	2.125662	1.852177	-1.154208
H	1.531746	0.220243	-1.331440
H	3.934684	1.169448	0.296115
H	3.991416	0.264670	-1.210440
H	1.106562	0.152867	1.175393
H	1.555970	1.835802	1.258856
H	-0.446244	2.446384	0.211585
H	4.690700	-2.000998	1.656237
H	5.149266	-0.305301	1.553731
H	5.437513	-1.379686	0.176514
H	1.730786	-1.733140	-0.346860
H	2.820888	-2.807367	0.503993
H	3.273083	-2.197607	-1.094776
H	-3.041185	-0.430049	-1.513149
H	-4.042796	1.019070	-1.403478
H	-3.447685	-0.883911	0.908093
H	-4.432381	0.567035	1.017715
H	-5.872989	-1.449770	0.737121
H	-6.040014	-0.406953	-0.668124
H	-5.049784	-1.860693	-0.759753

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	1.343018
O1	C10	1.423347
O2	C12	1.208522
N3	C8	1.441583
N3	C9	1.445466
N3	C6	1.447697
N4	C7	1.444994
N4	C12	1.350650
N4	H20	1.004698
C5	C7	1.524758
C5	C6	1.522799
C5	H14	1.093751
C5	H15	1.091804
C6	H16	1.095121
C6	H17	1.105559
C7	H19	1.092181
C7	H18	1.088686
C8	H22	1.091321
C8	H21	1.090901
C8	H23	1.102685
C9	H25	1.090493
C9	H26	1.102632
C9	H24	1.089955
C10	H28	1.091534
C10	H27	1.092581
C10	C11	1.517839
C11	C13	1.522699
C11	H29	1.091234
C11	H30	1.092928
C13	H31	1.089253
C13	H32	1.091434
C13	H33	1.090936

Total SCF energy

	Value	Units
Total Energy	-615.04586489	Eh
Nuclear Repulsion	845.97458378	Eh
Electronic Energy	-1461.02044867	Eh
One Electron Energy	-2513.71948331	Eh
Two Electron Energy	1052.69903464	Eh
Potential Energy	-1227.28300468	Eh
Kinetic Energy	612.23713979	Eh
Virial Ratio	2.00458764
Dispersion correction	-0.011938840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73814	-4.66791	0.07023
y	-5.53133	6.31094	0.77961
z	0.18070	-0.24237	-0.06167
μ [Debye]			1.99579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04586489	Eh
Final Single Point Energy	-615.05780373
Nuclear Repulsion	845.97458378	Eh
Dispersion correction	-0.011938840	Eh

Report data

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