propamocarb_CONF91_octanol

Title:	propamocarb_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397913
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_CONF91_octanol
O	-1.442196	0.019993	-0.317209
O	-0.508563	1.221473	1.340701
N	1.748798	-0.830213	0.330096
N	0.130243	1.486008	-0.831577
C	2.613135	1.356040	-0.556129
C	2.669633	0.279516	0.521338
C	1.352332	2.213836	-0.570061
C	2.112391	-1.659236	-0.796683
C	1.641364	-1.620867	1.535492
C	-2.315833	-0.621333	0.614089
C	-3.189110	-1.590603	-0.151087
C	-0.579178	0.919649	0.164464
C	-4.082030	-0.932792	-1.192472
H	3.458193	2.030273	-0.390197
H	2.775229	0.925428	-1.548318
H	2.442744	0.744385	1.485127
H	3.709603	-0.084930	0.599009
H	1.244375	2.743409	0.376299
H	1.455229	2.981306	-1.339520
H	0.058797	1.050227	-1.739098
H	1.391645	-2.471032	-0.909730
H	3.112458	-2.113303	-0.698580
H	2.100315	-1.090852	-1.727180
H	1.278226	-1.005854	2.360653
H	2.595108	-2.074886	1.851797
H	0.926492	-2.433193	1.390990
H	-2.933296	0.122849	1.125730
H	-1.732240	-1.152084	1.371104
H	-2.566118	-2.359553	-0.616284
H	-3.806539	-2.106079	0.589035
H	-3.505749	-0.472171	-1.995514
H	-4.747219	-1.665575	-1.650669
H	-4.707812	-0.157315	-0.745944

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	1.336484
O1	C10	1.428935
O2	C12	1.216395
N3	C9	1.445564
N3	C8	1.445375
N3	C6	1.454651
N4	H20	1.009259
N4	C12	1.347642
N4	C7	1.446245
C5	C6	1.524149
C5	H14	1.093731
C5	H15	1.093682
C5	C7	1.525002
C6	H17	1.104713
C6	H16	1.093833
C7	H18	1.089816
C7	H19	1.091634
C8	H22	1.102694
C8	H23	1.090427
C8	H21	1.091452
C9	H25	1.102638
C9	H24	1.091330
C9	H26	1.091694
C10	H28	1.093320
C10	C11	1.512479
C10	H27	1.094004
C11	H30	1.093030
C11	H29	1.093532
C11	C13	1.521349
C13	H31	1.090481
C13	H32	1.090592
C13	H33	1.091950

Solvation input


CPCM Dielectric	-0.02103927Eh
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	-615.06023579	Eh
Nuclear Repulsion	904.10736235	Eh
Electronic Energy	-1519.16759814	Eh
One Electron Energy	-2630.59642030	Eh
Two Electron Energy	1111.42882216	Eh
Potential Energy	-1227.25998459	Eh
Kinetic Energy	612.19974880	Eh
Virial Ratio	2.00467247
Dispersion correction	-0.014424521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.33794	-1.77462	0.56332
y	-8.08618	7.39611	-0.69006
z	-2.25640	1.02528	-1.23112
μ [Debye]			3.86250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06023579	Eh
Final Single Point Energy	-615.07466031
CPCM Dielectric	-0.02103927	Eh
Nuclear Repulsion	904.10736235	Eh
Dispersion correction	-0.014424521	Eh

Report data

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