propazine_CONF5_octanol

Title:	propazine_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402671
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
propazine_CONF5_octanol
Cl	3.849679	-0.000722	0.000281
N	-0.428725	-2.295015	0.143901
N	-0.427951	2.295669	0.133105
N	-0.504053	0.000203	0.086411
N	1.555387	1.178297	0.065718
N	1.555003	-1.178655	0.071285
C	-1.870152	-2.484322	0.145605
C	-1.869301	2.485549	0.134238
C	-2.200481	-3.725048	0.960092
C	-2.419213	-2.575402	-1.272258
C	-2.418455	2.571604	-1.283899
C	-2.199143	3.729359	0.944191
C	0.204382	-1.124998	0.098356
C	0.204744	1.125220	0.093053
C	2.114760	-0.000313	0.050480
H	-2.310815	-1.616242	0.637276
H	-2.310223	1.619447	0.629152
H	0.154894	-3.117665	0.102487
H	0.155997	3.117892	0.088015
H	-1.742754	-4.618668	0.529148
H	-1.854672	-3.629281	1.990045
H	-3.278147	-3.886787	0.983138
H	-1.991419	-3.426786	-1.805464
H	-2.199274	-1.671620	-1.842071
H	-3.502959	-2.700337	-1.255858
H	-1.990171	3.420671	-1.820393
H	-2.199189	1.665530	-1.850328
H	-3.502116	2.697307	-1.267855
H	-1.853297	3.637244	1.974462
H	-3.276754	3.891548	0.966714
H	-1.741155	4.621249	0.509953

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.735645
N2	H18	1.009495
N2	C13	1.331104
N2	C7	1.453806
N3	C8	1.453804
N3	C14	1.331112
N3	H19	1.009494
N4	C14	1.329699
N4	C13	1.329699
N5	C15	1.304704
N5	C14	1.351962
N6	C15	1.304703
N6	C13	1.351957
C7	H16	1.090636
C7	C9	1.520496
C7	C10	1.523187
C8	H17	1.090635
C8	C12	1.520488
C8	C11	1.523184
C9	H22	1.089979
C9	H20	1.092604
C9	H21	1.090669
C10	H25	1.091047
C10	H24	1.090817
C10	H23	1.091866
C11	H28	1.091045
C11	H27	1.090821
C11	H26	1.091864
C12	H30	1.089981
C12	H31	1.092604
C12	H29	1.090666

Solvation input


CPCM Dielectric	-0.02007017Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.70951330	Eh
Nuclear Repulsion	1127.21721680	Eh
Electronic Energy	-2213.92673010	Eh
One Electron Energy	-3723.33642582	Eh
Two Electron Energy	1509.40969572	Eh
Potential Energy	-2169.96136625	Eh
Kinetic Energy	1083.25185295	Eh
Virial Ratio	2.00319193
Dispersion correction	-0.011986490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.63520	34.10484	-2.53036
y	0.00397	-0.00342	0.00055
z	-1.57997	1.63824	0.05826
μ [Debye]			6.43336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.7095133	Eh
Final Single Point Energy	-1086.72149979
CPCM Dielectric	-0.02007017	Eh
Nuclear Repulsion	1127.2172168	Eh
Dispersion correction	-0.011986490	Eh

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