propamocarb_CONF608_water

Title:	propamocarb_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397845
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_CONF608_water
O	-2.544322	0.106303	-0.174742
O	-1.167914	1.213833	1.224150
N	4.158980	-0.952336	-0.102171
N	-0.501694	0.596911	-0.862904
C	1.764799	-0.256302	-0.328372
C	3.224124	0.157690	-0.211950
C	0.896833	0.935846	-0.712039
C	3.950041	-1.697872	1.123073
C	5.515494	-0.442332	-0.131404
C	-3.603465	0.152213	0.789288
C	-4.784035	-0.603451	0.222667
C	-1.379855	0.674991	0.150150
C	-5.354773	-0.003009	-1.052777
H	1.660779	-1.032114	-1.091821
H	1.396411	-0.675330	0.611466
H	3.332106	0.855337	0.637467
H	3.494315	0.726093	-1.107332
H	0.986461	1.730734	0.027367
H	1.243182	1.353875	-1.658486
H	-0.750005	0.024821	-1.656159
H	4.683490	-2.501391	1.196923
H	2.965196	-2.162658	1.137783
H	4.043295	-1.077614	2.027749
H	5.744008	0.237161	0.704334
H	5.694804	0.102815	-1.058833
H	6.229521	-1.265816	-0.090690
H	-3.876104	1.191640	0.992949
H	-3.276166	-0.304343	1.726173
H	-4.506509	-1.648065	0.061472
H	-5.551761	-0.608518	0.999999
H	-5.650495	1.036644	-0.901867
H	-4.640975	-0.029689	-1.875997
H	-6.239819	-0.552199	-1.373786

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	1.336018
O1	C10	1.432915
O2	C12	1.220142
N3	C9	1.449513
N3	C8	1.449380
N3	C6	1.455392
N4	C12	1.342960
N4	C7	1.446898
N4	H20	1.009058
C5	C6	1.521372
C5	H15	1.092973
C5	H14	1.093416
C5	C7	1.523740
C6	H16	1.104482
C6	H17	1.094438
C7	H18	1.089312
C7	H19	1.091086
C8	H23	1.100843
C8	H22	1.089111
C8	H21	1.090433
C9	H24	1.101085
C9	H25	1.090625
C9	H26	1.090696
C10	H27	1.093718
C10	C11	1.511897
C10	H28	1.092393
C11	H29	1.092805
C11	H30	1.092554
C11	C13	1.520865
C13	H32	1.089913
C13	H33	1.089937
C13	H31	1.091377

Solvation input


CPCM Dielectric	-0.02719591Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06084688	Eh
Nuclear Repulsion	820.98285110	Eh
Electronic Energy	-1436.04369798	Eh
One Electron Energy	-2463.71636965	Eh
Two Electron Energy	1027.67267167	Eh
Potential Energy	-1227.26358790	Eh
Kinetic Energy	612.20274102	Eh
Virial Ratio	2.00466856
Dispersion correction	-0.010782508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35297	-6.40274	-0.04977
y	-4.14777	3.56008	-0.58769
z	-0.71393	-0.23011	-0.94405
μ [Debye]			2.82937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06084688	Eh
Final Single Point Energy	-615.07162939
CPCM Dielectric	-0.02719591	Eh
Nuclear Repulsion	820.9828511	Eh
Dispersion correction	-0.010782508	Eh

Report data

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