propamocarb_CONF271_water

Title:	propamocarb_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397889
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_CONF271_water
O	-2.006255	-0.121086	0.892902
O	-1.113602	-0.037483	-1.185085
N	3.436076	-0.939857	0.376043
N	-0.338145	1.270035	0.506470
C	2.135202	1.186415	0.236277
C	2.240915	-0.284071	-0.136152
C	0.812179	1.817929	-0.179801
C	3.348783	-2.365289	0.127292
C	4.635926	-0.413909	-0.245566
C	-3.060155	-1.003272	0.489714
C	-4.381582	-0.266779	0.404120
C	-1.144172	0.338387	-0.025691
C	-4.420557	0.829523	-0.649629
H	2.265920	1.306663	1.315268
H	2.928766	1.765371	-0.241831
H	2.170338	-0.383955	-1.233297
H	1.382391	-0.818995	0.276776
H	0.849774	2.888061	0.025143
H	0.659751	1.716573	-1.253425
H	-0.413396	1.447000	1.496994
H	2.465615	-2.780683	0.614319
H	4.220833	-2.874331	0.539691
H	3.290327	-2.620840	-0.941583
H	5.508934	-0.957198	0.117730
H	4.785427	0.634981	0.008037
H	4.626339	-0.495700	-1.343459
H	-3.107004	-1.778715	1.254682
H	-2.820053	-1.487069	-0.457407
H	-5.145303	-1.017339	0.185390
H	-4.632011	0.146833	1.384417
H	-5.414627	1.274277	-0.701925
H	-3.722285	1.637782	-0.426813
H	-4.181634	0.441617	-1.640999

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	1.340938
O1	C10	1.432312
O2	C12	1.219183
N3	C9	1.450055
N3	C8	1.449605
N3	C6	1.456300
N4	C7	1.447205
N4	C12	1.341955
N4	H20	1.009018
C5	C7	1.523916
C5	H14	1.093512
C5	C6	1.520595
C5	H15	1.092484
C6	H16	1.103941
C6	H17	1.092573
C7	H18	1.090228
C7	H19	1.089117
C8	H23	1.100553
C8	H21	1.090749
C8	H22	1.090719
C9	H25	1.089420
C9	H26	1.100977
C9	H24	1.090546
C10	H27	1.090267
C10	H28	1.090297
C10	C11	1.515229
C11	H29	1.092910
C11	H30	1.093056
C11	C13	1.521113
C13	H32	1.091106
C13	H33	1.091041
C13	H31	1.090283

Solvation input


CPCM Dielectric	-0.02654549Eh
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	-615.05996871	Eh
Nuclear Repulsion	855.16544742	Eh
Electronic Energy	-1470.22541613	Eh
One Electron Energy	-2532.40495043	Eh
Two Electron Energy	1062.17953430	Eh
Potential Energy	-1227.26209123	Eh
Kinetic Energy	612.20212252	Eh
Virial Ratio	2.00466814
Dispersion correction	-0.012203412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21143	-5.16551	0.04592
y	-1.65371	2.15120	0.49749
z	-1.64803	2.62088	0.97285
μ [Debye]			2.77980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05996871	Eh
Final Single Point Energy	-615.07217212
CPCM Dielectric	-0.02654549	Eh
Nuclear Repulsion	855.16544742	Eh
Dispersion correction	-0.012203412	Eh

Report data

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