flamprop-m_CONF2_water

Title:	flamprop-m_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379390
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF2_water
Cl	-2.972275	1.263597	2.040186
F	-3.353707	2.912334	-0.311248
O	2.505145	-1.772716	0.059140
O	4.608280	0.681711	1.031617
O	2.637445	0.492764	2.061858
N	1.405094	0.138066	-0.390059
C	2.659860	0.880766	-0.311062
C	0.186876	0.863019	-0.363734
C	1.456262	-1.209908	-0.227496
C	3.566045	0.662888	-1.512654
C	0.207445	-1.994501	-0.433691
C	3.287084	0.635227	1.054823
C	-0.670571	0.734802	0.721404
C	-0.136313	1.717494	-1.410237
C	-1.871700	1.422320	0.726044
C	-1.326708	2.424508	-1.390672
C	-0.112895	-2.981978	0.493539
C	-0.592450	-1.814993	-1.559021
C	-2.191132	2.259674	-0.328899
C	-1.245277	-3.761598	0.313337
C	-1.710069	-2.613165	-1.747643
C	-2.043710	-3.579469	-0.807894
H	2.386304	1.939804	-0.297604
H	4.405478	1.355031	-1.486306
H	3.957560	-0.348821	-1.577116
H	3.006022	0.872166	-2.422430
H	-0.409056	0.096340	1.554486
H	0.534119	1.821031	-2.252713
H	-1.591728	3.087681	-2.202842
H	0.510946	-3.129102	1.365862
H	-0.341180	-1.066726	-2.299061
H	-1.501195	-4.514732	1.046563
H	-2.323031	-2.477297	-2.628567
H	-2.923064	-4.193345	-0.951699
H	4.963846	0.587331	1.930693

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	C15	1.721461
F2	C19	1.333363
O3	C9	1.224365
O4	C12	1.322217
O4	H35	0.971428
O5	C12	1.206833
N6	C9	1.358705
N6	C8	1.417852
N6	C7	1.460233
C7	C12	1.522938
C7	H23	1.093881
C7	C10	1.520679
C8	C14	1.389153
C8	C13	1.388949
C9	C11	1.489176
C10	H24	1.088303
C10	H26	1.088630
C10	H25	1.086736
C11	C17	1.391935
C11	C18	1.392273
C13	H27	1.081688
C13	C15	1.383985
C14	C16	1.384663
C14	H28	1.081649
C15	C19	1.384234
C16	H29	1.081505
C16	C19	1.379044
C17	H30	1.082483
C17	C20	1.386567
C18	H31	1.081989
C18	C21	1.386264
C20	H32	1.081816
C20	C22	1.388461
C21	H33	1.081762
C21	C22	1.388592
C22	H34	1.082029

Solvation input


CPCM Dielectric	-0.04540930Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15183698	Eh
Nuclear Repulsion	1952.17938231	Eh
Electronic Energy	-3410.33121929	Eh
One Electron Energy	-5878.60921839	Eh
Two Electron Energy	2468.27799909	Eh
Potential Energy	-2911.57966213	Eh
Kinetic Energy	1453.42782515	Eh
Virial Ratio	2.00325026
Dispersion correction	-0.019740060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.92561	-16.74503	0.18059
y	-10.31851	11.47568	1.15717
z	-12.60246	10.78704	-1.81542
μ [Debye]			5.49136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15183698	Eh
Final Single Point Energy	-1458.17157704
CPCM Dielectric	-0.0454093	Eh
Nuclear Repulsion	1952.17938231	Eh
Dispersion correction	-0.019740060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License