DIA_AX1_Orca_OPT

Title:	DIA_AX1_Orca_OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485760
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C9H13Cl2N2O2Ru
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

29
DIA_AX1_Orca_OPT
Ru	0.148994	-0.163977	-0.041386
Cl	0.117930	-0.102348	-2.466190
N	0.019362	-2.107520	-0.056037
O	0.281635	1.880998	-0.026585
O	-1.900160	-0.085173	-0.047074
N	2.095281	-0.233434	-0.035135
Cl	0.104070	-0.135855	2.384070
C	-0.711074	2.660339	-0.021726
C	-2.572612	0.982925	-0.040289
C	-2.062537	2.288545	-0.027937
C	-0.369548	4.125797	-0.007802
C	-4.065726	0.795991	-0.046422
H	-2.786107	3.092229	-0.022773
H	-1.255302	4.758669	-0.005017
H	0.238990	4.363367	-0.883378
H	0.233119	4.347691	0.875940
H	-4.355211	0.226678	-0.932681
H	-4.602256	1.743166	-0.038781
H	-4.360342	0.209347	0.826723
C	-0.092445	-3.253290	-0.064527
C	3.246496	-0.238694	-0.029023
C	4.692196	-0.242649	-0.020949
H	5.062967	-1.177987	0.401229
H	5.065001	0.586553	0.582359
H	5.074453	-0.138541	-1.037578
C	-0.236077	-4.691811	-0.082968
H	0.444815	-5.127991	-0.815442
H	-1.259026	-4.960927	-0.350664
H	-0.009568	-5.106003	0.900663

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Ru1	N6	1.947536
Ru1	N3	1.947916
Ru1	Cl2	2.425786
Ru1	O4	2.049326
Ru1	Cl7	2.426035
Ru1	O5	2.050677
N3	C20	1.151244
O4	C8	1.262088
O5	C9	1.262169
N6	C21	1.151243
C8	C11	1.504793
C8	C10	1.401685
C9	C10	1.401775
C9	C12	1.504783
C10	H13	1.081429
C11	H14	1.088621
C11	H15	1.092425
C11	H16	1.092449
C12	H19	1.092397
C12	H17	1.092417
C12	H18	1.088606
C20	C26	1.445791
C21	C22	1.445728
C22	H25	1.091097
C22	H23	1.091129
C22	H24	1.091119
C26	H29	1.091051
C26	H28	1.091105
C26	H27	1.091048

Solvation input


CPCM Dielectric	-0.11296429620018Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
Cl	2.1000
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1625.57769287750921	Eh
Nuclear Repulsion	1560.12840116231905	Eh
Electronic Energy	-3185.59294884553992	Eh
One Electron Energy	-5400.20707210088949	Eh
Two Electron Energy	2214.61412325534957	Eh
Potential Energy	-3186.32441848180952	Eh
Kinetic Energy	1560.74672560430031	Eh
Virial Ratio	2.04153842914398

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-12.681922525	14.260511843	1.578589318
y	14.121625509	-15.872839592	-1.751214084
z	0.107959998	-0.114467152	-0.006507154
μ [Debye]			5.992790705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.57769288	Eh
Final Single Point Energy	-1625.58825341	Eh
CPCM Dielectric	-0.1129643	Eh
Nuclear Repulsion	1560.12840116	Eh
Zero point vibrational energy	0.20980643	Eh


Total enthalpy	-1625.35715384	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03260323	Eh
Rotational entropy	0.01596882	Eh
Translational entropy	0.02065835	Eh
Final entropy	0.06923039	Eh
Final Gibbs free energy	-1625.42638423	Eh

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