cyanazine_CONF6_water

Title:	cyanazine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402905
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H13ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
cyanazine_CONF6_water
Cl	-3.850975	1.075975	-0.139601
N	0.945393	1.835059	-0.067383
N	-0.551308	-2.481513	0.177848
N	0.252109	-0.344479	0.078732
N	-1.298787	1.437270	-0.099907
N	-2.077797	-0.786470	0.029482
N	3.146334	-0.215379	-1.714621
C	2.358400	1.538581	0.073359
C	2.723237	1.019069	1.466040
C	3.136919	2.822213	-0.225327
C	-0.049876	0.939624	-0.021762
C	2.763049	0.537215	-0.931820
C	-0.786117	-1.178070	0.093692
C	0.775473	-3.066003	0.239909
C	0.676795	-4.572919	0.349758
C	-2.218603	0.506836	-0.061900
H	0.685452	2.806430	-0.153248
H	2.211244	0.089034	1.701271
H	3.797410	0.848582	1.532817
H	2.448772	1.770470	2.205922
H	2.877716	3.580867	0.513587
H	2.908308	3.206132	-1.219118
H	4.207106	2.636314	-0.161865
H	1.345703	-2.792089	-0.651238
H	1.317826	-2.663247	1.098249
H	-1.351522	-3.095381	0.178876
H	0.151692	-4.875070	1.257501
H	0.156154	-5.004323	-0.507159
H	1.676415	-5.004487	0.383955

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	C16	1.730490
N2	C8	1.450619
N2	H17	1.009209
N2	C11	1.339569
N3	H26	1.008552
N3	C13	1.327095
N3	C14	1.451147
N4	C11	1.322957
N4	C13	1.331545
N5	C16	1.308898
N5	C11	1.346676
N6	C16	1.304154
N6	C13	1.351263
N7	C12	1.151557
C8	C9	1.530542
C8	C10	1.530691
C8	C12	1.475418
C9	H20	1.089660
C9	H18	1.087399
C9	H19	1.089666
C10	H23	1.088065
C10	H22	1.089623
C10	H21	1.090292
C14	C15	1.514133
C14	H24	1.092856
C14	H25	1.092294
C15	H27	1.091341
C15	H28	1.091551
C15	H29	1.089339

Solvation input


CPCM Dielectric	-0.03343037Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1139.62224224	Eh
Nuclear Repulsion	1207.15920104	Eh
Electronic Energy	-2346.78144327	Eh
One Electron Energy	-3954.11700588	Eh
Two Electron Energy	1607.33556261	Eh
Potential Energy	-2275.65985733	Eh
Kinetic Energy	1136.03761509	Eh
Virial Ratio	2.00315538
Dispersion correction	-0.012337953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.01010	-24.46042	1.54968
y	-9.61516	9.92466	0.30949
z	6.39580	-4.81291	1.58289
μ [Debye]			5.68524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.62224224	Eh
Final Single Point Energy	-1139.63458019
CPCM Dielectric	-0.03343037	Eh
Nuclear Repulsion	1207.15920104	Eh
Dispersion correction	-0.012337953	Eh

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