Fenarimol_0c

Title:	Fenarimol_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285339
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H13Cl2N2O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Fenarimol_0c
O	0.585050	0.302819	2.323948
C	0.481040	0.101474	0.921539
C	-0.996116	-0.001773	0.554631
C	-1.836849	1.066524	0.871386
C	-3.195469	1.002966	0.626160
C	-3.731262	-0.149554	0.066799
Cl	-5.421139	-0.236721	-0.246230
C	-2.918112	-1.230356	-0.229632
C	-1.556708	-1.152471	0.017451
C	1.158215	1.357605	0.367535
C	2.372014	1.778446	0.912921
N	3.042588	2.848714	0.485003
C	2.528816	3.531292	-0.498400
N	1.361857	3.191013	-1.067863
C	0.661191	2.118824	-0.658947
C	1.329787	-1.109515	0.486897
C	1.908507	-1.906752	1.470394
C	2.696067	-3.000822	1.153671
C	2.934928	-3.320356	-0.171011
C	2.380410	-2.542462	-1.171917
C	1.588889	-1.454366	-0.842719
Cl	0.920809	-0.562026	-2.183479
H	-0.108758	-0.193116	2.762941
H	-1.432800	1.954685	1.344267
H	-3.842225	1.832504	0.876485
H	-3.347476	-2.129346	-0.649421
H	-0.937230	-2.008790	-0.211225
H	2.817869	1.225541	1.731220
H	3.036663	4.405090	-0.887602
H	-0.271070	1.912016	-1.163854
H	1.743999	-1.655523	2.507631
H	3.123528	-3.599059	1.946907
H	3.550138	-4.170940	-0.431819
H	2.551896	-2.775382	-2.213712
H	1.004957	3.753306	-1.828879

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.420602
O1	H23	0.959185
C2	C16	1.541356
C2	C10	1.530801
C2	C3	1.525540
C3	C4	1.395860
C3	C9	1.388140
C4	C5	1.382036
C4	H24	1.084298
C5	C6	1.388618
C5	H25	1.081244
C6	Cl7	1.720834
C6	C8	1.384636
C8	C9	1.385834
C8	H26	1.081092
C9	H27	1.081355
C10	C11	1.395658
C10	C15	1.371187
C11	N12	1.333513
C11	H28	1.083561
N12	C13	1.302673
C13	N14	1.342338
C13	H29	1.083010
N14	C15	1.344520
N14	H35	1.011285
C15	H30	1.080190
C16	C21	1.397832
C16	C17	1.392038
C17	C18	1.384758
C17	H31	1.079833
C18	C19	1.383452
C18	H32	1.081589
C19	C20	1.383626
C19	H33	1.081664
C20	C21	1.385218
C20	H34	1.081201
C21	Cl22	1.743628

Total SCF energy

	Value	Units
Total Energy	-1760.59133661	Eh
Nuclear Repulsion	2021.16393394	Eh
Electronic Energy	-3781.75527055	Eh
One Electron Energy	-6407.95525124	Eh
Two Electron Energy	2626.19998069	Eh
Potential Energy	-3515.50169943	Eh
Kinetic Energy	1754.91036282	Eh
Virial Ratio	2.00323719
Dispersion correction	-0.020487703	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.78555	-11.73942	2.04613
y	-0.26899	2.90412	2.63513
z	7.03510	-7.67818	-0.64308
μ [Debye]			8.63618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.59133661	Eh
Nuclear Repulsion	2021.16393394	Eh
Zero point vibrational energy	0.2689844	Eh
Dispersion correction	-0.020487703	Eh

Report data

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