etobenzanid_CONF3_gas

Title:	etobenzanid_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF3_gas
Cl	-2.771412	-1.922522	-0.036557
Cl	-5.842885	-1.555668	-0.323301
O	4.927473	-0.636564	1.024038
O	6.346642	0.167990	-0.658044
O	-0.369107	2.667458	-0.043034
N	-1.236800	0.563671	0.128609
C	1.130678	0.889536	0.369596
C	3.723561	-0.085155	0.768458
C	-2.600590	0.784615	-0.008238
C	2.233946	1.561274	-0.143285
C	1.348631	-0.276268	1.103383
C	-0.216141	1.480691	0.138989
C	3.519349	1.078657	0.028718
C	2.626419	-0.756318	1.306219
C	-3.446347	-0.332712	-0.091705
C	-3.179153	2.054010	-0.052726
C	6.105117	0.060010	0.690763
C	-4.820457	-0.177485	-0.217139
C	-4.550301	2.188353	-0.174496
C	-5.382220	1.086998	-0.258657
C	6.753430	-1.008313	-1.334232
C	5.606830	-1.892617	-1.789400
H	2.082776	2.473929	-0.703636
H	0.524744	-0.806927	1.566001
H	4.339772	1.607126	-0.433787
H	2.790204	-1.648359	1.896117
H	-0.960731	-0.404707	0.131640
H	-2.553745	2.928476	0.001489
H	6.066885	1.079976	1.087224
H	6.897131	-0.497936	1.203756
H	-4.978228	3.180914	-0.206664
H	-6.452482	1.197318	-0.355728
H	7.315649	-0.662545	-2.202922
H	7.451302	-1.581626	-0.709782
H	5.990608	-2.680515	-2.438921
H	4.875611	-1.319586	-2.358856
H	5.093330	-2.369587	-0.957271

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	1.728026
Cl2	C18	1.719307
O3	C17	1.408238
O3	C8	1.348620
O4	C17	1.374509
O4	C21	1.416473
O5	C12	1.210350
N6	C9	1.388332
N6	H27	1.006965
N6	C12	1.372144
C7	C12	1.488813
C7	C11	1.394649
C7	C10	1.389777
C8	C13	1.394050
C8	C14	1.394047
C9	C15	1.403813
C9	C16	1.395736
C10	H23	1.081566
C10	C13	1.383750
C11	H24	1.083699
C11	C14	1.379976
C13	H25	1.079946
C14	H26	1.081916
C15	C18	1.388527
C16	H28	1.076460
C16	C19	1.383085
C17	H29	1.094977
C17	H30	1.096244
C18	C20	1.384276
C19	H31	1.081357
C19	C20	1.382807
C20	H32	1.080303
C21	H34	1.098021
C21	H33	1.090994
C21	C22	1.517848
C22	H35	1.090847
C22	H36	1.089645
C22	H37	1.087944

Total SCF energy

	Value	Units
Total Energy	-1819.67012490	Eh
Nuclear Repulsion	1934.88845600	Eh
Electronic Energy	-3754.55858090	Eh
One Electron Energy	-6340.43053062	Eh
Two Electron Energy	2585.87194971	Eh
Potential Energy	-3634.24610707	Eh
Kinetic Energy	1814.57598217	Eh
Virial Ratio	2.00280735
Dispersion correction	-0.016453952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.92576	-46.66340	1.26236
y	5.16266	-5.73975	-0.57709
z	-3.50506	3.56952	0.06446
μ [Debye]			3.53187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6701249	Eh
Final Single Point Energy	-1819.68657885
Nuclear Repulsion	1934.888456	Eh
Dispersion correction	-0.016453952	Eh

Report data

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