propamocarb_CONF426_octanol

Title:	propamocarb_CONF426_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397957
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_CONF426_octanol
O	-2.350129	0.647622	-0.266271
O	-0.878349	-1.051856	-0.112444
N	3.695524	-0.704798	-0.064767
N	-0.225169	1.033388	-0.737073
C	1.879441	0.886113	0.564192
C	3.370947	0.590703	0.505394
C	1.191863	0.746720	-0.787940
C	3.144453	-1.800736	0.701416
C	5.125791	-0.849602	-0.211592
C	-3.422497	-0.221769	0.105383
C	-4.698599	0.591326	0.113595
C	-1.125364	0.117340	-0.346351
C	-5.890251	-0.272767	0.496767
H	1.384541	0.244276	1.297492
H	1.757881	1.910104	0.928152
H	3.790809	0.703120	1.520899
H	3.855913	1.354918	-0.110124
H	1.640249	1.435727	-1.505641
H	1.334999	-0.254081	-1.192407
H	-0.520205	1.994626	-0.810324
H	3.481053	-1.813936	1.750899
H	3.437655	-2.749887	0.249958
H	2.053991	-1.774366	0.703256
H	5.671756	-0.821327	0.745347
H	5.524277	-0.051203	-0.840504
H	5.361966	-1.798350	-0.696800
H	-3.235069	-0.649336	1.094394
H	-3.502358	-1.047563	-0.607181
H	-4.601581	1.421554	0.817956
H	-4.861708	1.027995	-0.875161
H	-5.771518	-0.700509	1.493835
H	-6.810707	0.311000	0.498233
H	-6.027312	-1.099101	-0.203086

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	1.429664
O1	C12	1.337034
O2	C12	1.217681
N3	C8	1.446304
N3	C9	1.445057
N3	C6	1.452156
N4	H20	1.008162
N4	C7	1.446633
N4	C12	1.342445
C5	H15	1.093527
C5	H14	1.092982
C5	C6	1.521616
C5	C7	1.523304
C6	H17	1.094568
C6	H16	1.104614
C7	H19	1.088891
C7	H18	1.091272
C8	H21	1.102220
C8	H23	1.090782
C8	H22	1.091178
C9	H25	1.091679
C9	H26	1.091480
C9	H24	1.102093
C10	H27	1.093657
C10	H28	1.093646
C10	C11	1.513151
C11	H29	1.093076
C11	H30	1.093125
C11	C13	1.521023
C13	H32	1.089966
C13	H31	1.091424
C13	H33	1.091516

Solvation input


CPCM Dielectric	-0.02121305Eh
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	-615.06350658	Eh
Nuclear Repulsion	833.53829636	Eh
Electronic Energy	-1448.60180294	Eh
One Electron Energy	-2489.13373153	Eh
Two Electron Energy	1040.53192859	Eh
Potential Energy	-1227.26663581	Eh
Kinetic Energy	612.20312922	Eh
Virial Ratio	2.00467227
Dispersion correction	-0.011425811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10459	-4.10962	-0.00503
y	-1.53622	2.97539	1.43917
z	3.91537	-3.74108	0.17429
μ [Debye]			3.68482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06350658	Eh
Final Single Point Energy	-615.07493239
CPCM Dielectric	-0.02121305	Eh
Nuclear Repulsion	833.53829636	Eh
Dispersion correction	-0.011425811	Eh

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