propamocarb_CONF140_octanol

Title:	propamocarb_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397998
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_CONF140_octanol
O	-1.735029	-0.299012	0.942963
O	-1.407662	1.801041	0.179007
N	2.805881	-0.900481	-0.030132
N	0.274576	0.598963	1.122889
C	1.863988	1.319027	-0.655344
C	2.084076	-0.140627	-1.034471
C	1.349449	1.499323	0.770541
C	4.181926	-0.475610	0.096602
C	2.727746	-2.319800	-0.293025
C	-3.103365	-0.284201	0.531854
C	-3.278983	-0.585848	-0.944283
C	-0.985952	0.783186	0.695162
C	-4.754684	-0.673244	-1.304782
H	2.782073	1.902325	-0.763994
H	1.153102	1.745389	-1.367810
H	2.579402	-0.185594	-2.019799
H	1.108445	-0.615583	-1.170200
H	2.153460	1.323699	1.484157
H	1.023814	2.528647	0.923136
H	0.546799	-0.333620	1.395372
H	4.673117	-1.032956	0.896286
H	4.245166	0.581434	0.357399
H	4.769828	-0.626483	-0.823129
H	3.200767	-2.619048	-1.241879
H	1.685007	-2.640344	-0.327898
H	3.216349	-2.878319	0.507528
H	-3.574992	0.665038	0.797456
H	-3.576941	-1.062990	1.131195
H	-2.800085	0.188124	-1.547518
H	-2.782607	-1.530234	-1.182686
H	-5.274989	0.262667	-1.092739
H	-4.885928	-0.885937	-2.365778
H	-5.258193	-1.464907	-0.746727

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	1.428836
O1	C12	1.339281
O2	C12	1.216669
N3	C8	1.445710
N3	C9	1.445574
N3	C6	1.451578
N4	C12	1.343808
N4	H20	1.008991
N4	C7	1.445735
C5	C7	1.526566
C5	C6	1.524062
C5	H15	1.093047
C5	H14	1.093125
C6	H17	1.093554
C6	H16	1.103740
C7	H18	1.089277
C7	H19	1.090335
C8	H21	1.091512
C8	H23	1.101951
C8	H22	1.090576
C9	H24	1.101645
C9	H25	1.091453
C9	H26	1.091587
C10	H27	1.092717
C10	H28	1.090869
C10	C11	1.516843
C11	H30	1.093202
C11	C13	1.521608
C11	H29	1.091910
C13	H33	1.091640
C13	H32	1.090035
C13	H31	1.091608

Solvation input


CPCM Dielectric	-0.01840294Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06174428	Eh
Nuclear Repulsion	868.72508166	Eh
Electronic Energy	-1483.78682594	Eh
One Electron Energy	-2559.22766159	Eh
Two Electron Energy	1075.44083565	Eh
Potential Energy	-1227.26993333	Eh
Kinetic Energy	612.20818905	Eh
Virial Ratio	2.00466109
Dispersion correction	-0.012787209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75556	-3.88559	0.86997
y	-6.49816	5.23191	-1.26625
z	-6.72899	6.61075	-0.11825
μ [Debye]			3.91652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06174428	Eh
Final Single Point Energy	-615.07453149
CPCM Dielectric	-0.01840294	Eh
Nuclear Repulsion	868.72508166	Eh
Dispersion correction	-0.012787209	Eh

Report data

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