propamocarb_CONF1_octanol

Title:	propamocarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398006
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_CONF1_octanol
O	-1.423521	-0.534754	0.052836
O	-1.481443	1.686294	0.454744
N	2.654838	-0.892829	-0.148083
N	0.293482	0.692518	-0.576994
C	2.378434	1.527358	0.458353
C	3.305146	0.403827	0.006392
C	1.225916	1.796702	-0.502913
C	2.278133	-1.467059	1.128625
C	3.501536	-1.808199	-0.884947
C	-2.763771	-0.697994	0.516989
C	-3.793880	-0.407711	-0.558822
C	-0.909685	0.704564	0.018524
C	-5.202406	-0.657496	-0.039063
H	1.986460	1.346291	1.462634
H	2.982764	2.435519	0.528866
H	4.159711	0.336038	0.700360
H	3.722028	0.681527	-0.966100
H	0.688202	2.695231	-0.204568
H	1.625022	1.988561	-1.502893
H	0.738568	-0.206571	-0.734208
H	1.758886	-2.413560	0.971463
H	1.595797	-0.811196	1.669531
H	3.143310	-1.661460	1.781151
H	4.461305	-2.010463	-0.385709
H	3.719398	-1.406007	-1.875429
H	2.991657	-2.763152	-1.019582
H	-2.942717	-0.087122	1.404639
H	-2.825452	-1.743437	0.821383
H	-3.704689	0.627766	-0.895022
H	-3.600590	-1.043475	-1.426644
H	-5.331508	-1.690667	0.288920
H	-5.436967	-0.009882	0.807445
H	-5.944399	-0.465128	-0.814002

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	1.427710
O1	C12	1.342056
O2	C12	1.216959
N3	C8	1.449700
N3	C9	1.448367
N3	C6	1.458794
N4	C7	1.447116
N4	H20	1.015470
N4	C12	1.342534
C5	C7	1.524754
C5	H15	1.093135
C5	H14	1.093165
C5	C6	1.524922
C6	H17	1.093914
C6	H16	1.102936
C7	H19	1.093643
C7	H18	1.088807
C8	H22	1.090100
C8	H23	1.100960
C8	H21	1.090954
C9	H25	1.090998
C9	H26	1.090889
C9	H24	1.100593
C10	H28	1.090601
C10	C11	1.517484
C10	H27	1.092295
C11	H30	1.093010
C11	C13	1.522001
C11	H29	1.092336
C13	H33	1.089995
C13	H31	1.091642
C13	H32	1.091329

Solvation input


CPCM Dielectric	-0.01837545Eh
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	-615.06241732	Eh
Nuclear Repulsion	867.86951908	Eh
Electronic Energy	-1482.93193639	Eh
One Electron Energy	-2557.64212198	Eh
Two Electron Energy	1074.71018559	Eh
Potential Energy	-1227.27259244	Eh
Kinetic Energy	612.21017512	Eh
Virial Ratio	2.00465893
Dispersion correction	-0.012638807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63871	-2.29528	1.34343
y	-6.01044	4.87579	-1.13465
z	0.54784	-0.69136	-0.14353
μ [Debye]			4.48455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06241732	Eh
Final Single Point Energy	-615.07505612
CPCM Dielectric	-0.01837545	Eh
Nuclear Repulsion	867.86951908	Eh
Dispersion correction	-0.012638807	Eh

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