AX1_Orca_ROKS

Title:	AX1_Orca_ROKS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485733
Program:	Orca 6.1.0 - RELEASE
Author:	Novotny, Jan
Formula:	C9H13Cl2N2O2Ru
Calculation type:	Single point
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

29
AX1_Orca_ROKS
Ru	-0.085850	-0.045687	-0.005413
Cl	-0.114339	0.049158	-2.340805
Cl	-0.138802	-0.142323	2.329277
O	1.313776	-1.462899	-0.054941
O	1.256891	1.424875	0.061148
N	-1.423667	-1.542908	-0.074259
N	-1.480472	1.399165	0.046500
C	2.565483	-1.238916	-0.036483
C	3.171760	0.017591	0.016602
H	4.251873	0.038666	0.024098
C	2.516541	1.249613	0.060523
C	3.419185	-2.467749	-0.076299
H	3.176973	-3.101298	0.779595
H	4.480089	-2.228956	-0.060683
H	3.188456	-3.037899	-0.978691
C	3.321050	2.510746	0.112050
H	3.064945	3.135785	-0.746063
H	4.390732	2.314004	0.109364
H	3.057278	3.070216	1.012101
C	-2.147411	-2.428945	-0.114082
C	-3.056829	-3.545883	-0.164553
H	-3.833133	-3.420509	0.591042
H	-2.511583	-4.470684	0.026794
H	-3.517910	-3.595967	-1.151651
C	-2.236581	2.258036	0.079639
C	-3.185123	3.342419	0.120286
H	-4.060472	3.043389	0.697771
H	-3.491415	3.595909	-0.895337
H	-2.724074	4.213758	0.586629

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	O4	1.992460
Ru1	O5	1.992470
Ru1	Cl2	2.337491
Ru1	N6	2.009021
Ru1	Cl3	2.337289
Ru1	N7	2.008796
O4	C8	1.271723
O5	C11	1.271784
N6	C20	1.144750
N7	C25	1.144753
C8	C9	1.396137
C8	C12	1.496804
C9	H10	1.080345
C9	C11	1.396109
C11	C16	1.496779
C12	H14	1.087558
C12	H15	1.092071
C12	H13	1.092065
C16	H18	1.087628
C16	H19	1.092096
C16	H17	1.092072
C20	C21	1.441228
C21	H24	1.090627
C21	H23	1.090488
C21	H22	1.090546
C25	C26	1.441274
C26	H29	1.090538
C26	H27	1.090479
C26	H28	1.090670

Solvation input


CPCM Dielectric	-0.03729578508881Eh
Parameters:
Epsilon	4.8030
Refrac	1.4459
Epsilon function type	CPCM
Radii (Å):
Ru	2.4000
Cl	2.1000
O	1.8240
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1625.44973630315258	Eh
Nuclear Repulsion	1560.99209048401849	Eh
Electronic Energy	-3186.40453100208242	Eh
One Electron Energy	-5378.57796802670418	Eh
Two Electron Energy	2192.17343702462176	Eh
Potential Energy	-3185.94884550757797	Eh
Kinetic Energy	1560.49910920442562	Eh
Virial Ratio	2.04162170084919

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.512472643	-19.978409919	-2.465937276
y	0.381186977	-0.424407479	-0.043220502
z	0.162183153	-0.174557865	-0.012374712
μ [Debye]			6.268956012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.4497363	Eh
Final Single Point Energy	-1625.4497363	Eh
CPCM Dielectric	-0.03729579	Eh
Nuclear Repulsion	1560.99209048	Eh

Report data

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