ofurace_CONF4_gas

Title:	ofurace_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379952
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF4_gas
Cl	-0.981635	-1.477278	2.554400
O	3.680022	0.783996	-0.401295
O	2.468364	0.872732	1.460826
O	1.682766	-1.846325	0.301453
N	0.270034	-0.168696	-0.204857
C	1.369410	0.618105	-0.712144
C	2.054553	0.141173	-1.991178
C	3.471763	0.677714	-1.805052
C	-1.061266	0.306250	-0.394103
C	2.531988	0.746676	0.280149
C	-1.563987	1.303178	0.445890
C	-1.820340	-0.212892	-1.451082
C	0.560756	-1.392295	0.323516
C	-2.862857	1.752788	0.223569
C	-3.114571	0.257724	-1.631947
C	-0.742357	1.916693	1.538774
C	-1.266668	-1.251483	-2.384563
C	-0.578939	-2.167819	0.961833
C	-3.635045	1.233885	-0.798571
H	0.986689	1.632929	-0.862599
H	1.588443	0.531353	-2.895041
H	2.057615	-0.945698	-2.044869
H	4.235123	0.018943	-2.216076
H	3.594812	1.666071	-2.255998
H	-3.271359	2.518607	0.871026
H	-3.716407	-0.140043	-2.439426
H	-0.130638	2.736563	1.154383
H	-1.387032	2.336186	2.309698
H	-0.065942	1.210298	2.010282
H	-0.350098	-0.916115	-2.868441
H	-1.031767	-2.193986	-1.885904
H	-1.984304	-1.480429	-3.170451
H	-1.490891	-2.168067	0.369102
H	-0.242958	-3.189807	1.115558
H	-4.644506	1.592592	-0.950656

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	C18	1.781932
O2	C10	1.335568
O2	C8	1.423096
O3	C10	1.189091
O4	C13	1.210593
N5	C6	1.443961
N5	C13	1.364145
N5	C9	1.426095
C6	C10	1.533872
C6	H20	1.094979
C6	C7	1.527355
C7	H22	1.088201
C7	H21	1.089251
C7	C8	1.526762
C8	H24	1.093317
C8	H23	1.088870
C9	C11	1.397205
C9	C12	1.401038
C11	C16	1.498623
C11	C14	1.392350
C12	C15	1.388966
C12	C17	1.502202
C13	C18	1.519141
C14	C19	1.382138
C14	H25	1.082845
C15	C19	1.385027
C15	H26	1.082796
C16	H28	1.088992
C16	H29	1.085749
C16	H27	1.092769
C17	H30	1.089362
C17	H31	1.091857
C17	H32	1.088594
C18	H33	1.087652
C18	H34	1.086726
C19	H35	1.082041

Total SCF energy

	Value	Units
Total Energy	-1283.86347961	Eh
Nuclear Repulsion	1680.78612253	Eh
Electronic Energy	-2964.64960214	Eh
One Electron Energy	-5096.99587001	Eh
Two Electron Energy	2132.34626787	Eh
Potential Energy	-2563.56190187	Eh
Kinetic Energy	1279.69842226	Eh
Virial Ratio	2.00325472
Dispersion correction	-0.021288584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46585	3.12300	-1.34285
y	5.34725	-4.96562	0.38162
z	-16.64825	14.37701	-2.27123
μ [Debye]			6.77635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.86347961	Eh
Final Single Point Energy	-1283.8847682
Nuclear Repulsion	1680.78612253	Eh
Dispersion correction	-0.021288584	Eh

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