fenarimol_CONF8_water

Title:	fenarimol_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437698
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF8_water
Cl	0.655242	0.541722	-2.231590
Cl	-5.313240	0.250534	0.315600
O	0.856361	-0.331184	2.236219
N	1.380384	-3.301932	-1.205351
N	3.221075	-2.860520	0.207764
C	0.681385	-0.170862	0.843259
C	-0.819132	-0.057718	0.595373
C	1.477387	1.037573	0.330464
C	1.324850	-1.415288	0.244761
C	-1.632274	-1.149734	0.898205
C	-1.428555	1.138175	0.238178
C	1.544365	1.402073	-1.016269
C	2.229155	1.797077	1.224024
C	0.761545	-2.228643	-0.724628
C	2.591899	-1.790706	0.674006
C	-3.010481	-1.068091	0.803042
C	-2.809691	1.242478	0.150766
C	2.312482	2.471485	-1.450646
C	3.000859	2.870289	0.804982
C	-3.589726	0.133884	0.426164
C	3.045022	3.210213	-0.536336
C	2.577746	-3.564125	-0.711685
H	-1.198749	-2.087558	1.221754
H	-0.840685	2.022443	0.032894
H	2.225905	1.545916	2.274643
H	0.364913	0.361858	2.694934
H	-0.220349	-2.026407	-1.132139
H	3.126516	-1.210806	1.417055
H	-3.621504	-1.929977	1.032913
H	-3.263094	2.183520	-0.128283
H	2.336990	2.724586	-2.501721
H	3.568586	3.434517	1.532119
H	3.644006	4.043211	-0.877899
H	3.083780	-4.440689	-1.096518

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	1.734286
Cl2	C20	1.730992
O3	C6	1.413031
O3	H26	0.965530
N4	C22	1.321411
N4	C14	1.328911
N5	C15	1.325800
N5	C22	1.324507
C6	C9	1.523431
C6	C7	1.525057
C6	C8	1.535218
C7	C11	1.388937
C7	C10	1.394778
C8	C12	1.396795
C8	C13	1.393001
C9	C15	1.389461
C9	C14	1.385126
C10	H23	1.082655
C10	C16	1.383899
C11	H24	1.081509
C11	C17	1.387824
C12	C18	1.386481
C13	H25	1.080228
C13	C19	1.386689
C14	H27	1.082165
C15	H28	1.083615
C16	H29	1.081220
C16	C20	1.386472
C17	H30	1.081204
C17	C20	1.383213
C18	C21	1.385026
C18	H31	1.081397
C19	C21	1.384425
C19	H32	1.081386
C21	H33	1.081357
C22	H34	1.082835

Solvation input


CPCM Dielectric	-0.02766610Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.23746031	Eh
Nuclear Repulsion	2017.59506035	Eh
Electronic Energy	-3777.83252066	Eh
One Electron Energy	-6422.20004303	Eh
Two Electron Energy	2644.36752237	Eh
Potential Energy	-3515.59182526	Eh
Kinetic Energy	1755.35436495	Eh
Virial Ratio	2.00278183
Dispersion correction	-0.020050591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36979	-14.14140	0.22839
y	3.55811	-1.40947	2.14865
z	7.00201	-6.13516	0.86685
μ [Debye]			5.91768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23746031	Eh
Final Single Point Energy	-1760.2575109
CPCM Dielectric	-0.0276661	Eh
Nuclear Repulsion	2017.59506035	Eh
Dispersion correction	-0.020050591	Eh

Report data

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