propamocarb_CONF225_octanol

Title:	propamocarb_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397992
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_CONF225_octanol
O	-2.320406	0.025454	-1.125207
O	-1.394389	0.708199	0.819325
N	3.935677	-0.614220	0.463817
N	-0.272276	-0.632834	-0.627659
C	1.849545	0.584245	-0.198383
C	3.141759	0.593613	0.606264
C	0.984168	-0.636616	0.090323
C	5.037504	-0.615057	1.398231
C	4.411409	-0.806841	-0.887799
C	-3.565438	0.649975	-0.803827
C	-4.442099	-0.218325	0.078001
C	-1.330868	0.087585	-0.225844
C	-5.795255	0.437441	0.310543
H	1.295855	1.491711	0.057480
H	2.052126	0.645997	-1.271363
H	2.888139	0.700245	1.665385
H	3.721575	1.494453	0.337714
H	1.509041	-1.549100	-0.189962
H	0.785415	-0.712585	1.161409
H	-0.293071	-1.044646	-1.547535
H	5.590198	-1.553867	1.329241
H	4.666204	-0.527091	2.421074
H	5.755765	0.204803	1.233714
H	5.045053	0.019311	-1.250350
H	3.582065	-0.917109	-1.587589
H	5.000725	-1.723555	-0.946722
H	-4.048484	0.814191	-1.768102
H	-3.399026	1.629985	-0.350627
H	-4.579690	-1.193382	-0.396857
H	-3.951161	-0.397332	1.037272
H	-5.692104	1.405352	0.804678
H	-6.329830	0.600158	-0.627332
H	-6.426726	-0.186768	0.943192

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	1.338619
O1	C10	1.429481
O2	C12	1.217200
N3	C8	1.444698
N3	C9	1.445783
N3	C6	1.452397
N4	C7	1.447123
N4	C12	1.342042
N4	H20	1.008064
C5	C7	1.524051
C5	H15	1.093681
C5	H14	1.093404
C5	C6	1.522288
C6	H17	1.104454
C6	H16	1.094272
C7	H18	1.089348
C7	H19	1.092016
C8	H21	1.091602
C8	H22	1.091700
C8	H23	1.102332
C9	H24	1.102486
C9	H26	1.091389
C9	H25	1.090723
C10	H28	1.092476
C10	H27	1.090929
C10	C11	1.516608
C11	H30	1.092366
C11	H29	1.093233
C11	C13	1.521557
C13	H31	1.091632
C13	H32	1.091722
C13	H33	1.090246

Solvation input


CPCM Dielectric	-0.02060699Eh
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	-615.06273247	Eh
Nuclear Repulsion	830.39168060	Eh
Electronic Energy	-1445.45441307	Eh
One Electron Energy	-2482.71894170	Eh
Two Electron Energy	1037.26452863	Eh
Potential Energy	-1227.25991653	Eh
Kinetic Energy	612.19718406	Eh
Virial Ratio	2.00468076
Dispersion correction	-0.011453057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43406	-5.98196	0.45210
y	-0.18429	-0.25219	-0.43648
z	1.15502	-2.34674	-1.19172
μ [Debye]			3.42445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06273247	Eh
Final Single Point Energy	-615.07418553
CPCM Dielectric	-0.02060699	Eh
Nuclear Repulsion	830.3916806	Eh
Dispersion correction	-0.011453057	Eh

Report data

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