C74

Title:	C74
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200477
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C16H23ClN2Ru
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

43
C74
Ru	-0.346585	-0.239689	-0.045927
Cl	0.055064	-1.747918	-1.962087
N	0.519080	-1.872581	1.096767
H	0.433234	-1.666717	2.092317
H	-0.015420	-2.723825	0.927837
C	1.918722	-2.083042	0.730758
H	2.498829	-2.598767	1.512766
H	1.925462	-2.713353	-0.172402
C	2.561276	-0.781223	0.355744
N	1.731129	0.163080	-0.130591
C	4.481959	0.612791	-0.033711
C	3.937942	-0.580390	0.432192
C	3.622684	1.569109	-0.570858
H	4.571806	-1.365361	0.850846
H	3.995596	2.515087	-0.968159
C	2.259995	1.303229	-0.598521
H	1.554310	2.021471	-1.017799
H	5.558930	0.790694	0.015608
C	-1.017043	1.630206	0.710239
C	-1.549205	0.552909	1.496742
C	-1.484999	1.480069	-0.652951
C	-2.368899	-0.274631	0.625734
C	-2.319549	0.304393	-0.684301
C	-1.386057	0.367029	2.969349
H	-0.436540	0.790931	3.328631
H	-2.201314	0.858991	3.528771
H	-1.405855	-0.698646	3.247475
C	-3.167741	-1.461512	1.054334
H	-2.653403	-2.024295	1.848653
H	-4.156313	-1.167887	1.450266
H	-3.337624	-2.154832	0.217807
C	-3.038664	-0.195949	-1.891369
H	-3.301733	-1.258145	-1.794645
H	-3.973158	0.371217	-2.045464
H	-2.422849	-0.090693	-2.795037
C	-1.297147	2.449447	-1.773182
H	-1.291053	1.938903	-2.747456
H	-2.104910	3.203276	-1.798822
H	-0.347427	2.998448	-1.684493
C	-0.208573	2.768002	1.240107
H	0.379995	3.256058	0.450872
H	-0.865539	3.539884	1.677531
H	0.488959	2.442350	2.026108

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	2.471385
Ru1	N3	2.172892
Ru1	C21	2.149891
Ru1	C23	2.143859
Ru1	C22	2.131221
Ru1	C19	2.125514
Ru1	N10	2.118086
Ru1	C20	2.110529
N3	C6	1.461935
N3	H4	1.020230
N3	H5	1.019237
C6	C9	1.499415
C6	H7	1.101832
C6	H8	1.101379
C9	C12	1.393337
C9	N10	1.348100
N10	C16	1.341118
C11	C13	1.393350
C11	C12	1.391654
C11	H18	1.092679
C12	H14	1.092353
C13	C16	1.388661
C13	H15	1.091689
C16	H17	1.090714
C19	C40	1.492971
C19	C21	1.449072
C19	C20	1.436089
C20	C24	1.493231
C20	C22	1.454433
C21	C36	1.493285
C21	C23	1.442106
C22	C28	1.493497
C22	C23	1.433142
C23	C32	1.491470
C24	H26	1.104366
C24	H27	1.101549
C24	H25	1.100163
C28	H30	1.104650
C28	H29	1.101005
C28	H31	1.099696
C32	H34	1.103948
C32	H35	1.098600
C32	H33	1.098554
C36	H38	1.105168
C36	H39	1.100562
C36	H37	1.099956
C40	H42	1.103968
C40	H43	1.100181
C40	H41	1.098864

Solvation input


CPCM Dielectric	-0.03112337Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
Cl	2.3800
N	1.8900
H	1.2000
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1288.19711316	Eh
Nuclear Repulsion	2059.54863784	Eh
Electronic Energy	-3347.74575101	Eh
One Electron Energy	-5892.25061167	Eh
Two Electron Energy	2544.50486066	Eh
Potential Energy	-2512.34193055	Eh
Kinetic Energy	1224.14481738	Eh
Virial Ratio	2.05232412

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17069	-14.12007	2.05062
y	22.43843	-21.71347	0.72496
z	11.92021	-8.72155	3.19866
μ [Debye]			9.83186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.19711316	Eh
CPCM Dielectric	-0.03112337	Eh
Nuclear Repulsion	2059.54863784	Eh

Report data

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