C24

Title:	C24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200527
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C17H27ClN3O2PRu
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

52
C24
C	0.583095	3.586150	-0.032338
Ru	0.384530	-0.785022	-0.272714
C	3.135307	0.273063	-0.279246
O	4.462066	0.269979	-0.197395
C	4.873022	-1.108623	-0.420052
C	3.560084	-1.893863	-0.467670
N	2.542824	-0.857661	-0.471121
H	5.437757	-1.136872	-1.362184
H	3.405589	-2.536374	0.413730
C	2.360435	1.501723	-0.149686
C	2.868870	2.789690	-0.073873
C	1.944450	3.840823	-0.005271
C	0.138050	2.248998	-0.118160
N	1.033630	1.246578	-0.145627
H	3.944454	2.964580	-0.075238
H	2.296889	4.871945	0.061428
H	-0.146830	4.396025	0.006618
N	-1.174985	1.883852	-0.185216
H	-1.858386	2.629397	-0.077195
P	-1.658466	0.195133	-0.092324
H	0.238329	-0.521000	-1.840566
C	-0.213698	-2.499590	-0.510053
O	-0.608464	-3.587877	-0.672997
Cl	1.078597	-1.230587	2.200448
C	-2.919511	0.070882	-1.507387
C	-3.730892	-1.211016	-1.327336
H	-4.411909	-1.177812	-0.466440
H	-4.352708	-1.376741	-2.221092
H	-3.085876	-2.096406	-1.218997
C	-2.158050	-0.020248	-2.829160
H	-2.881887	0.020127	-3.658517
H	-1.452780	0.812927	-2.966831
H	-1.595173	-0.957626	-2.923697
C	-3.836231	1.291610	-1.592698
H	-3.272697	2.213731	-1.798075
H	-4.528729	1.155458	-2.438114
H	-4.452999	1.455057	-0.703100
C	-2.554179	0.124180	1.586981
C	-1.677763	0.892104	2.578058
H	-2.043528	0.698458	3.599174
H	-0.627407	0.568969	2.543136
H	-1.727960	1.979192	2.418280
C	-2.603878	-1.349604	1.995175
H	-3.120447	-1.444064	2.963721
H	-3.149571	-1.978084	1.275902
H	-1.589597	-1.758711	2.114431
C	-3.951112	0.734419	1.627729
H	-3.957482	1.794313	1.333311
H	-4.687808	0.198619	1.015027
H	-4.317409	0.696018	2.666531
H	5.542385	-1.395173	0.399825
H	3.470227	-2.532391	-1.357600

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C13	1.411880
C1	C12	1.385236
C1	H17	1.090965
Ru2	P20	2.273121
Ru2	N7	2.168611
Ru2	N14	2.136558
Ru2	C22	1.831379
Ru2	H21	1.596635
C3	C10	1.458361
C3	O4	1.329285
C3	N7	1.290887
O4	C5	1.455680
C5	C6	1.530580
C5	H8	1.098789
C5	H51	1.096520
C6	N7	1.452083
C6	H9	1.101615
C6	H52	1.098985
C10	C11	1.386763
C10	N14	1.351121
C11	C12	1.401477
C11	H15	1.089711
C12	H16	1.091730
C13	N18	1.364511
C13	N14	1.344494
N18	P20	1.759021
N18	H19	1.017125
P20	C38	1.904574
P20	C25	1.899494
C22	O23	1.169085
C25	C34	1.528997
C25	C30	1.528140
C25	C26	1.527750
C26	H28	1.101326
C26	H29	1.100772
C26	H27	1.098193
C30	H31	1.101546
C30	H32	1.100245
C30	H33	1.097472
C34	H36	1.101281
C34	H35	1.100026
C34	H37	1.094761
C38	C43	1.530076
C38	C39	1.529721
C38	C47	1.524950
C39	H40	1.101799
C39	H42	1.099913
C39	H41	1.099492
C43	H44	1.101748
C43	H46	1.100162
C43	H45	1.100055
C47	H50	1.102160
C47	H48	1.100044
C47	H49	1.097819

Solvation input


CPCM Dielectric	-0.03788299Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	1.8500
Ru	2.0700
O	2.2940
N	1.8900
H	1.2000
P	2.1200
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1875.35268592	Eh
Nuclear Repulsion	3121.61331622	Eh
Electronic Energy	-4996.96600214	Eh
One Electron Energy	-8819.16146087	Eh
Two Electron Energy	3822.19545873	Eh
Potential Energy	-3684.89472455	Eh
Kinetic Energy	1809.54203862	Eh
Virial Ratio	2.03636868

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.50459	52.25579	-0.24879
y	57.97290	-54.00983	3.96308
z	12.89107	-14.90257	-2.01151
μ [Debye]			11.31429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1875.35268592	Eh
Final Single Point Energy	-1875.35268592
CPCM Dielectric	-0.03788299	Eh
Nuclear Repulsion	3121.61331622	Eh

Report data

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