propazine_CONF2_water

Title:	propazine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402669
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_CONF2_water
Cl	3.840482	0.000229	0.092961
N	-0.431392	-2.296357	-0.090368
N	-0.430536	2.296508	-0.114289
N	-0.507359	0.000498	-0.036165
N	1.551315	1.180385	-0.006821
N	1.550822	-1.179893	0.004774
C	-1.871115	-2.497722	-0.065497
C	-1.870256	2.497854	-0.087402
C	-2.321782	-2.974934	1.308138
C	-2.273993	-3.475025	-1.158396
C	-2.270200	3.491322	-1.166645
C	-2.323272	2.955965	1.292024
C	0.198851	-1.125247	-0.035150
C	0.199341	1.125808	-0.046280
C	2.107852	0.000248	0.022278
H	-2.331776	-1.533850	-0.272611
H	-2.331472	1.537428	-0.309242
H	0.149330	-3.121204	-0.046440
H	0.150255	3.121549	-0.075303
H	-2.046252	-2.260941	2.085115
H	-3.405025	-3.098286	1.334339
H	-1.869417	-3.937620	1.555128
H	-1.998920	-3.103771	-2.145777
H	-3.353038	-3.629248	-1.147615
H	-1.799269	-4.448220	-1.014863
H	-1.794619	4.461788	-1.008163
H	-1.994100	3.134369	-2.158985
H	-3.349039	3.646669	-1.155098
H	-2.047504	2.232348	2.059989
H	-3.406760	3.077212	1.318674
H	-1.872517	3.915945	1.552041

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	1.734071
N2	C7	1.453949
N2	C13	1.331072
N2	H18	1.009723
N3	H19	1.009718
N3	C8	1.453980
N3	C14	1.331131
N4	C14	1.328853
N4	C13	1.328923
N5	C15	1.305107
N5	C14	1.353650
N6	C15	1.305114
N6	C13	1.353664
C7	H16	1.088188
C7	C9	1.522401
C7	C10	1.520480
C8	H17	1.088279
C8	C12	1.522467
C8	C11	1.520427
C9	H20	1.090594
C9	H21	1.090558
C9	H22	1.091972
C10	H23	1.090145
C10	H24	1.090064
C10	H25	1.092279
C11	H27	1.090131
C11	H28	1.090027
C11	H26	1.092290
C12	H29	1.090614
C12	H30	1.090577
C12	H31	1.091948

Solvation input


CPCM Dielectric	-0.02289996Eh
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	-1086.69893179	Eh
Nuclear Repulsion	1123.41552666	Eh
Electronic Energy	-2210.11445845	Eh
One Electron Energy	-3715.74913735	Eh
Two Electron Energy	1505.63467890	Eh
Potential Energy	-2169.96598147	Eh
Kinetic Energy	1083.26704968	Eh
Virial Ratio	2.00316809
Dispersion correction	-0.011690106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.48510	33.86081	-2.62429
y	-0.00562	0.00526	-0.00036
z	0.33660	-0.36430	-0.02770
μ [Debye]			6.67079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.69893179	Eh
Final Single Point Energy	-1086.7106219
CPCM Dielectric	-0.02289996	Eh
Nuclear Repulsion	1123.41552666	Eh
Dispersion correction	-0.011690106	Eh

Report data

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