C78

Title:	C78
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200473
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C14H27ClN2Ru
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

45
C78
Ru	-0.056158	-0.171846	-0.095822
Cl	0.647403	-2.545808	0.581170
N	2.137038	0.425143	0.508106
C	3.037965	-0.337950	-0.374486
H	4.076922	0.033377	-0.284880
H	3.024143	-1.381217	-0.026668
C	2.572994	-0.288311	-1.809306
N	1.198818	-0.787286	-1.878616
C	-1.708514	0.534553	-1.150271
C	-1.147647	1.617310	-0.369527
C	-2.114239	-0.526037	-0.258675
C	-1.210039	1.210976	1.023267
C	-1.792993	-0.099164	1.093370
C	-0.764327	2.960872	-0.884955
H	-0.297627	2.906266	-1.880155
H	-1.639876	3.627076	-0.982879
H	-0.053747	3.473374	-0.221285
C	-0.854087	2.052865	2.198167
H	-0.065298	2.785082	1.975048
H	-1.726571	2.634392	2.542823
H	-0.518839	1.452077	3.055406
C	-2.068457	-0.863322	2.339582
H	-1.315148	-0.661797	3.115100
H	-3.052716	-0.606012	2.768107
H	-2.062833	-1.947016	2.162717
C	-2.803322	-1.788645	-0.637060
H	-2.545619	-2.610720	0.044743
H	-3.902126	-1.681991	-0.618683
H	-2.529816	-2.116240	-1.650586
C	-1.866065	0.532184	-2.630196
H	-1.820868	-0.484525	-3.046941
H	-2.836112	0.959382	-2.935722
H	-1.086384	1.128683	-3.126436
H	2.589561	0.740597	-2.199912
H	3.266136	-0.869757	-2.440656
C	2.393364	0.081582	1.905798
H	3.434801	0.317577	2.197871
H	1.716576	0.652684	2.555731
H	2.205291	-0.988111	2.060206
C	2.340628	1.859603	0.320347
H	2.123423	2.156930	-0.712844
H	1.668683	2.420821	0.980323
H	3.381336	2.154021	0.558185
H	0.791120	-0.595354	-2.792603
H	1.198132	-1.803732	-1.762517

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	Cl2	2.566907
Ru1	N8	2.265411
Ru1	C12	2.120377
Ru1	C10	2.113609
Ru1	C13	2.106195
Ru1	C11	2.094677
Ru1	C9	2.083541
N3	C4	1.474093
N3	C36	1.461944
N3	C40	1.460951
C4	C7	1.509096
C4	H5	1.106953
C4	H6	1.099807
C7	N8	1.463605
C7	H35	1.103235
C7	H34	1.100681
N8	H45	1.023055
N8	H44	1.019033
C9	C30	1.488290
C9	C10	1.447928
C9	C11	1.443748
C10	C14	1.489214
C10	C12	1.452197
C11	C26	1.487343
C11	C13	1.453769
C12	C18	1.488579
C12	C13	1.435694
C13	C22	1.487569
C14	H16	1.104537
C14	H15	1.100552
C14	H17	1.099109
C18	H20	1.103716
C18	H21	1.099180
C18	H19	1.099141
C22	H24	1.103906
C22	H23	1.099779
C22	H25	1.098046
C26	H28	1.104121
C26	H29	1.099709
C26	H27	1.098669
C30	H32	1.103103
C30	H33	1.099985
C30	H31	1.099735
C36	H37	1.107064
C36	H38	1.098459
C36	H39	1.097022
C40	H43	1.107394
C40	H41	1.096843
C40	H42	1.096378

Solvation input


CPCM Dielectric	-0.02278485Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1214.34658480	Eh
Nuclear Repulsion	1920.01273988	Eh
Electronic Energy	-3134.35932468	Eh
One Electron Energy	-5514.08124061	Eh
Two Electron Energy	2379.72191593	Eh
Potential Energy	-2364.83136353	Eh
Kinetic Energy	1150.48477873	Eh
Virial Ratio	2.05550861

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14561	-4.93366	1.21195
y	23.58869	-20.92101	2.66768
z	4.86106	-6.56029	-1.69923
μ [Debye]			8.60943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1214.3465848	Eh
CPCM Dielectric	-0.02278485	Eh
Nuclear Repulsion	1920.01273988	Eh

Report data

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