C_25_P_1_25_O_P_1_25_O_opt_orca

Title:	C_25_P_1_25_O_P_1_25_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486989
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16N2O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
C_25_P_1_25_O_P_1_25_O_opt_orca
N	1.370440	-0.422485	0.158649
C	2.741295	-0.664798	0.039839
C	3.236713	-1.778237	0.722205
C	4.577899	-2.108941	0.662783
C	5.456294	-1.336764	-0.081912
C	4.964648	-0.234223	-0.761649
C	3.622694	0.112671	-0.711605
C	0.655665	0.638400	-0.329283
N	-0.714757	0.551323	-0.086862
C	-1.534467	1.687075	-0.313640
C	-1.204265	2.929619	0.217377
C	-2.036833	4.015411	0.003460
C	-3.210900	3.873166	-0.721712
C	-3.545038	2.631379	-1.238654
C	-2.709011	1.543566	-1.043087
C	-1.356264	-0.654286	0.290150
C	-2.096711	-0.699866	1.467619
C	-2.745459	-1.867463	1.834724
C	-2.651443	-3.000692	1.038659
C	-1.914854	-2.956670	-0.135690
C	-1.277868	-1.785721	-0.517871
O	1.144438	1.584361	-0.899078
H	0.873024	-1.101253	0.711569
H	2.563650	-2.392683	1.310277
H	4.934633	-2.975474	1.203747
H	6.506440	-1.590352	-0.130087
H	5.635607	0.379558	-1.348500
H	3.273063	0.979646	-1.246266
H	-0.296962	3.054132	0.791074
H	-1.766686	4.979114	0.414435
H	-3.860577	4.723397	-0.880245
H	-4.456785	2.506257	-1.807646
H	-2.972616	0.579147	-1.457825
H	-2.163786	0.185723	2.086133
H	-3.320465	-1.893859	2.750762
H	-3.153977	-3.912856	1.330837
H	-1.845956	-3.832577	-0.766859
H	-0.720923	-1.744844	-1.445426

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C8	1.369108
N1	C2	1.397167
N1	H23	1.006911
C2	C3	1.396714
C2	C7	1.394988
C3	C4	1.382634
C3	H24	1.084613
C4	H25	1.082026
C4	C5	1.386508
C5	H26	1.081404
C5	C6	1.385408
C6	C7	1.386968
C6	H27	1.082269
C7	H28	1.076917
C8	N9	1.394420
C8	O22	1.207645
N9	C10	1.418903
N9	C16	1.416744
C10	C11	1.391017
C10	C15	1.390051
C11	H29	1.080662
C11	C12	1.384873
C12	H30	1.081944
C12	C13	1.387278
C13	H31	1.081714
C13	C14	1.385970
C14	H32	1.081984
C14	C15	1.385830
C15	H33	1.082404
C16	C21	1.392548
C16	C17	1.391680
C17	H34	1.082278
C17	C18	1.385252
C18	C19	1.388080
C18	H35	1.081875
C19	H36	1.081643
C19	C20	1.386938
C20	H37	1.081820
C20	C21	1.386699
C21	H38	1.082690

Total SCF energy

	Value	Units
Total Energy	-916.43004595	Eh
Nuclear Repulsion	1647.31958610	Eh
Electronic Energy	-2563.74963205	Eh
One Electron Energy	-4514.40764530	Eh
Two Electron Energy	1950.65801325	Eh
Potential Energy	-1825.87915097	Eh
Kinetic Energy	909.44910503	Eh
Virial Ratio	2.00767601

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45335	0.49965	-0.95371
y	-3.42866	2.30581	-1.12285
z	1.76320	-1.02504	0.73817
μ [Debye]			4.18837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-916.43004595	Eh
Dispersion correction	-0.02904404	Eh
Final Single Point Energy	-916.39677486	Eh
Nuclear Repulsion	1647.3195861	Eh

Report data

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