Benzoximate_CONF65_gas

Title:	Benzoximate_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H18ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Benzoximate_CONF65_gas
Cl	4.228963	1.926339	0.975121
O	2.500509	-0.440701	1.254923
O	-0.733380	0.835721	-1.908344
O	-1.175406	-1.081205	0.014725
O	1.933393	-2.262642	-0.758153
O	-1.150932	0.503421	1.602588
N	0.644847	-2.248216	-0.353793
C	0.888075	0.198796	-0.367573
C	2.052903	0.452557	0.354509
C	0.409619	1.152139	-1.275987
C	0.178416	-1.083110	-0.202190
C	2.751690	1.638843	0.131086
C	1.104911	2.338013	-1.471098
C	2.279796	2.567804	-0.773684
C	-3.217918	-0.116523	0.608549
C	-1.750972	-0.169291	0.812488
C	-3.856401	-0.821131	-0.409393
C	-3.966347	0.687073	1.464926
C	2.136059	-0.173898	2.603114
C	-1.321100	1.783176	-2.764894
C	-5.229809	-0.721813	-0.561892
C	-5.338328	0.780609	1.310206
C	-5.972068	0.076626	0.295999
C	2.454530	-3.578430	-0.693176
C	1.858746	-4.510978	-1.727338
H	0.759605	3.086532	-2.169504
H	2.830482	3.483906	-0.936389
H	-3.286281	-1.446479	-1.081304
H	-3.466586	1.236698	2.250704
H	2.583720	-0.961825	3.204176
H	1.053713	-0.190304	2.732470
H	2.519864	0.789053	2.947446
H	-1.556517	2.716102	-2.244802
H	-2.248603	1.340895	-3.119677
H	-0.686560	2.008257	-3.627005
H	-5.722536	-1.271225	-1.352608
H	-5.914955	1.403094	1.980972
H	-7.045078	0.149116	0.175347
H	2.325939	-3.982752	0.314887
H	3.523913	-3.448227	-0.861463
H	2.334940	-5.489704	-1.659747
H	0.789698	-4.645597	-1.570698
H	2.014180	-4.131809	-2.737210

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	1.725510
O2	C9	1.344993
O2	C19	1.421839
O3	C10	1.344040
O3	C20	1.405974
O4	C16	1.341376
O4	C11	1.371091
O5	N7	1.350580
O5	C24	1.416723
O6	C16	1.198686
N7	C11	1.264126
C8	C9	1.393780
C8	C11	1.474534
C8	C10	1.401071
C9	C12	1.394810
C10	C13	1.388451
C12	C14	1.379950
C13	C14	1.385476
C13	H26	1.080411
C14	H27	1.081190
C15	C16	1.481994
C15	C17	1.392960
C15	C18	1.392585
C17	H28	1.080538
C17	C21	1.385413
C18	H29	1.081340
C18	C22	1.383842
C19	H31	1.090172
C19	H32	1.092312
C19	H30	1.087430
C20	H35	1.093864
C20	H33	1.093740
C20	H34	1.087081
C21	H36	1.081603
C21	C23	1.387238
C22	H37	1.081625
C22	C23	1.387744
C23	H38	1.082202
C24	H39	1.093711
C24	H40	1.090346
C24	C25	1.514627
C25	H43	1.089849
C25	H42	1.088817
C25	H41	1.090520

Total SCF energy

	Value	Units
Total Energy	-1587.85628302	Eh
Nuclear Repulsion	2423.25041491	Eh
Electronic Energy	-4011.10669793	Eh
One Electron Energy	-6992.16510595	Eh
Two Electron Energy	2981.05840803	Eh
Potential Energy	-3170.47643013	Eh
Kinetic Energy	1582.62014711	Eh
Virial Ratio	2.00330852
Dispersion correction	-0.021898244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14903	12.85205	-1.29698
y	-11.16359	11.62925	0.46566
z	-8.28488	7.45393	-0.83095
μ [Debye]			4.09022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85628302	Eh
Final Single Point Energy	-1587.87818126
Nuclear Repulsion	2423.25041491	Eh
Dispersion correction	-0.021898244	Eh

Report data

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