propamocarb_CONF428_octanol

Title:	propamocarb_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397955
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_CONF428_octanol
O	-2.325718	0.685707	-0.270544
O	-0.827019	-0.996630	-0.181221
N	3.660570	-0.710480	-0.055160
N	-0.208452	1.117048	-0.742596
C	1.902738	0.952586	0.551107
C	3.383147	0.603323	0.497613
C	1.212348	0.851227	-0.803364
C	3.064525	-1.775243	0.722225
C	5.085439	-0.911617	-0.190320
C	-3.378173	-0.213433	0.087962
C	-4.665213	0.579189	0.167595
C	-1.093115	0.175700	-0.375683
C	-5.831046	-0.321024	0.547141
H	1.383066	0.321588	1.276643
H	1.815232	1.975307	0.926164
H	3.805518	0.712645	1.511930
H	3.897140	1.341876	-0.125578
H	1.651512	1.567057	-1.499189
H	1.367493	-0.133866	-1.240091
H	-0.517437	2.075618	-0.782162
H	1.976056	-1.712198	0.712128
H	3.390313	-1.782519	1.774832
H	3.328749	-2.741596	0.289648
H	5.625974	-0.887403	0.769191
H	5.518449	-0.139565	-0.829322
H	5.288912	-1.876229	-0.657695
H	-3.161603	-0.682832	1.051767
H	-3.464900	-1.007505	-0.658960
H	-4.560420	1.379153	0.905232
H	-4.864380	1.056350	-0.795548
H	-6.759084	0.247612	0.611014
H	-5.982574	-1.112775	-0.189007
H	-5.672168	-0.797166	1.516540

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	1.429909
O1	C12	1.338085
O2	C12	1.217777
N3	C9	1.445329
N3	C8	1.446830
N3	C6	1.452102
N4	H20	1.007915
N4	C7	1.446729
N4	C12	1.342904
C5	H15	1.092833
C5	H14	1.092987
C5	C6	1.521991
C5	C7	1.523648
C6	H17	1.094539
C6	H16	1.104168
C7	H19	1.088673
C7	H18	1.090619
C8	H21	1.090340
C8	H22	1.101895
C8	H23	1.091227
C9	H25	1.091735
C9	H26	1.091016
C9	H24	1.101556
C10	H27	1.093690
C10	H28	1.093602
C10	C11	1.513626
C11	H29	1.093175
C11	H30	1.093158
C11	C13	1.521054
C13	H31	1.090267
C13	H33	1.091645
C13	H32	1.091670

Solvation input


CPCM Dielectric	-0.02110815Eh
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	-615.06338963	Eh
Nuclear Repulsion	834.83638286	Eh
Electronic Energy	-1449.89977249	Eh
One Electron Energy	-2491.75457657	Eh
Two Electron Energy	1041.85480408	Eh
Potential Energy	-1227.26319335	Eh
Kinetic Energy	612.19980372	Eh
Virial Ratio	2.00467753
Dispersion correction	-0.011473255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96906	-3.99553	-0.02647
y	-1.84270	3.27581	1.43311
z	4.20750	-3.96980	0.23770
μ [Debye]			3.69305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06338963	Eh
Final Single Point Energy	-615.07486289
CPCM Dielectric	-0.02110815	Eh
Nuclear Repulsion	834.83638286	Eh
Dispersion correction	-0.011473255	Eh

Report data

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