propamocarb_CONF2_water

Title:	propamocarb_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465016
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF2_water
O	-1.324602	-0.011121	-0.840820
O	-1.351750	-1.999667	0.234137
N	2.847762	0.740247	-0.690703
N	0.546315	-0.756317	0.057046
C	2.842939	-1.608243	0.102406
C	3.508694	-0.240308	0.165535
C	1.453716	-1.670470	0.720010
C	3.509025	2.031556	-0.644867
C	-1.640879	2.331044	1.242146
C	-2.719641	-0.097651	-1.112502
C	-3.582546	0.243057	0.085255
C	-0.745885	-1.008263	-0.141798
C	-3.413213	1.632337	0.636699
H	2.804605	-1.953888	-0.935437
H	3.473626	-2.319545	0.639488
H	4.571578	-0.348810	-0.094290
H	3.483402	0.129635	1.195182
H	1.067305	-2.686396	0.645657
H	1.521471	-1.434139	1.786469
H	0.979905	0.086091	-0.318796
H	4.580187	1.984238	-0.878110
H	3.408034	2.468939	0.349265
H	3.042636	2.715649	-1.352918
H	-1.005637	1.810351	1.960371
H	-2.052374	3.241084	1.651471
H	-1.176096	2.417783	0.273129
H	-2.988426	-1.085523	-1.488310
H	-2.893830	0.621025	-1.912207
H	-4.625643	0.233656	-0.248801
H	-3.509589	-0.500448	0.877277
H	-4.072631	1.876639	1.462908
H	-2.383648	1.399859	1.338302
H	-3.382920	2.418731	-0.105827
H	2.895408	0.392796	-1.642832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.348272
O1	C10	1.423879
O2	C12	1.221180
N3	C8	1.451499
N3	H34	1.014663
N3	C6	1.459953
N4	H20	1.019269
N4	C7	1.448645
N4	C12	1.331464
C5	H15	1.091867
C5	C6	1.522649
C5	H14	1.094558
C5	C7	1.521594
C6	H16	1.099547
C6	H17	1.094381
C7	H19	1.094430
C7	H18	1.089471
C8	H22	1.090780
C8	H23	1.089421
C8	H21	1.097283
C9	H32	1.195014
C9	H26	1.078212
C9	H25	1.079374
C9	H24	1.091101
C10	H28	1.089204
C10	H27	1.090582
C10	C11	1.515028
C11	H30	1.088771
C11	H29	1.095323
C11	C13	1.504282
C13	H32	1.267398
C13	H33	1.081979
C13	H31	1.084959

Solvation input


CPCM Dielectric	-0.12326584Eh
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	-615.41834556	Eh
Nuclear Repulsion	878.40438231	Eh
Electronic Energy	-1493.82272787	Eh
One Electron Energy	-2563.80895646	Eh
Two Electron Energy	1069.98622859	Eh
Potential Energy	-1227.91072951	Eh
Kinetic Energy	612.49238394	Eh
Virial Ratio	2.00477714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58690	-6.66302	-3.07612
y	10.88139	-6.50959	4.37180
z	3.27404	-2.17866	1.09538
μ [Debye]			13.86970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41834556	Eh
Dispersion correction	-0.01315596	Eh
Final Single Point Energy	-615.43150153	Eh
CPCM Dielectric	-0.12326584	Eh
Nuclear Repulsion	878.40438231	Eh

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