fenarimol_CONF2_gas

Title:	fenarimol_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212671
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF2_gas
Cl	3.299727	0.888326	1.326456
Cl	-5.463558	-0.365249	-0.907168
O	0.319219	0.429137	2.060426
N	2.422245	-2.586952	-0.929534
N	1.565651	-3.386304	1.121733
C	0.339759	0.142855	0.683709
C	-1.125946	-0.021168	0.288214
C	0.991730	1.298195	-0.094510
C	1.073258	-1.165124	0.421644
C	-1.511828	-0.836637	-0.768795
C	-2.110322	0.687881	0.969829
C	2.307879	1.699942	0.147297
C	0.294874	2.012888	-1.064792
C	1.828752	-1.421890	-0.712822
C	0.972683	-2.220631	1.321182
C	-2.841331	-0.944611	-1.145597
C	-3.443000	0.585035	0.606652
C	2.900042	2.747787	-0.537067
C	0.870810	3.065674	-1.759319
C	-3.803534	-0.232208	-0.451952
C	2.176960	3.436187	-1.496463
C	2.263330	-3.509492	0.003197
H	-0.778132	-1.408830	-1.319664
H	-1.843130	1.332729	1.793921
H	-0.726945	1.742596	-1.288026
H	1.222592	0.538403	2.375705
H	1.965901	-0.663689	-1.477989
H	0.394011	-2.117815	2.232558
H	-3.123392	-1.586367	-1.968290
H	-4.197962	1.137272	1.148270
H	3.922285	3.021619	-0.316103
H	0.291343	3.593514	-2.504275
H	2.638498	4.255160	-2.031155
H	2.748147	-4.464396	-0.166105

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.741522
Cl2	C20	1.726442
O3	C6	1.406318
O3	H26	0.963028
N4	C14	1.325356
N4	C22	1.321484
N5	C22	1.324029
N5	C15	1.322945
C6	C8	1.538019
C6	C7	1.526961
C6	C9	1.522336
C7	C11	1.391526
C7	C10	1.389663
C8	C12	1.397183
C8	C13	1.392064
C9	C15	1.390460
C9	C14	1.386980
C10	C16	1.386079
C10	H23	1.081282
C11	C17	1.385101
C11	H24	1.079976
C12	C18	1.384554
C13	C19	1.386517
C13	H25	1.080280
C14	H27	1.085891
C15	H28	1.084453
C16	C20	1.383653
C16	H29	1.080848
C17	C20	1.385104
C17	H30	1.080872
C18	C21	1.384624
C18	H31	1.081106
C19	C21	1.382896
C19	H32	1.081368
C21	H33	1.081494
C22	H34	1.084229

Total SCF energy

	Value	Units
Total Energy	-1760.22320161	Eh
Nuclear Repulsion	2001.31381808	Eh
Electronic Energy	-3761.53701969	Eh
One Electron Energy	-6389.11356548	Eh
Two Electron Energy	2627.57654579	Eh
Potential Energy	-3515.60697805	Eh
Kinetic Energy	1755.38377644	Eh
Virial Ratio	2.00275690
Dispersion correction	-0.019774995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26268	-4.91380	0.34888
y	4.03020	-2.66743	1.36277
z	-3.93487	3.52442	-0.41045
μ [Debye]			3.72468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.22320161	Eh
Final Single Point Energy	-1760.24297661
Nuclear Repulsion	2001.31381808	Eh
Dispersion correction	-0.019774995	Eh

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