benzofenap_CONF20_gas

Title:	benzofenap_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377441
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF20_gas
Cl	-0.827314	0.289252	-1.148822
Cl	-3.639643	4.757935	0.012002
O	3.142590	-1.255464	0.959752
O	0.753904	0.345239	2.341524
O	1.806031	-2.209972	-1.157617
N	3.809388	0.264553	-0.598846
N	3.493913	1.445226	-1.158705
C	1.944720	0.883194	0.382684
C	2.925658	-0.109102	0.322737
C	2.372525	1.824150	-0.603030
C	0.826576	0.963038	1.296032
C	-0.296776	1.892964	0.941707
C	1.760397	3.117247	-1.018858
C	2.055921	-2.116593	1.200911
C	4.932596	-0.499436	-1.075606
C	-1.116324	1.677745	-0.156323
C	-2.177070	2.522658	-0.493727
C	-0.569378	2.973557	1.768430
C	1.362896	-2.539821	-0.084977
C	0.141527	-3.370362	0.040961
C	-2.376714	3.619899	0.342175
C	-1.594632	3.846103	1.465142
C	-3.027334	2.233219	-1.691401
C	-0.362369	-3.783579	1.272717
C	-0.531176	-3.753036	-1.118204
C	-2.179974	-4.944217	0.185792
C	-1.505009	-4.560491	1.340763
C	-1.674518	-4.524661	-1.043012
C	-3.404000	-5.805356	0.263549
H	0.837412	2.965634	-1.578963
H	1.522158	3.756419	-0.169459
H	2.457989	3.648998	-1.663176
H	2.481150	-3.001031	1.682562
H	1.349022	-1.667510	1.901000
H	5.389796	0.067560	-1.879909
H	5.667991	-0.658535	-0.288494
H	4.600162	-1.463718	-1.456444
H	0.039069	3.138651	2.647665
H	-1.794933	4.698795	2.098146
H	-3.484513	1.246814	-1.611363
H	-3.822302	2.961991	-1.811680
H	-2.428941	2.234850	-2.603051
H	0.121232	-3.497861	2.197769
H	-0.153164	-3.435047	-2.080514
H	-1.882359	-4.866249	2.308878
H	-2.188052	-4.805800	-1.954369
H	-4.004401	-5.571962	1.142327
H	-4.036172	-5.686233	-0.615259
H	-3.131254	-6.860681	0.328528

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	C16	1.731038
Cl2	C21	1.731800
O3	C9	1.329283
O3	C14	1.407320
O4	C11	1.216557
O5	C19	1.206535
N6	N7	1.344230
N6	C9	1.330380
N6	C15	1.439644
N7	C10	1.307620
C8	C11	1.445969
C8	C10	1.428302
C8	C9	1.396597
C10	C13	1.489870
C11	C12	1.500743
C12	C18	1.387611
C12	C16	1.386956
C13	H30	1.090232
C13	H32	1.088365
C13	H31	1.089393
C14	H33	1.093178
C14	H34	1.091561
C14	C19	1.520827
C15	H35	1.085090
C15	H37	1.088756
C15	H36	1.088882
C16	C17	1.397463
C17	C23	1.497046
C17	C21	1.393746
C18	C22	1.380024
C18	H38	1.081905
C19	C20	1.482363
C20	C25	1.393783
C20	C24	1.393514
C21	C22	1.387038
C22	H39	1.080693
C23	H40	1.090144
C23	H42	1.090496
C23	H41	1.085150
C24	C27	1.383419
C24	H43	1.082232
C25	H44	1.081689
C25	C28	1.381409
C26	C29	1.498615
C26	C28	1.393367
C26	C27	1.391683
C27	H45	1.083110
C28	H46	1.083203
C29	H47	1.089589
C29	H49	1.091936
C29	H48	1.089098

Total SCF energy

	Value	Units
Total Energy	-2106.06856363	Eh
Nuclear Repulsion	3127.66192810	Eh
Electronic Energy	-5233.73049173	Eh
One Electron Energy	-9106.70444126	Eh
Two Electron Energy	3872.97394953	Eh
Potential Energy	-4205.85725702	Eh
Kinetic Energy	2099.78869338	Eh
Virial Ratio	2.00299072
Dispersion correction	-0.028988777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70931	-4.33106	-0.62175
y	-22.96002	21.73468	-1.22533
z	-1.96317	2.15577	0.19260
μ [Debye]			3.52670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06856363	Eh
Final Single Point Energy	-2106.09755241
Nuclear Repulsion	3127.6619281	Eh
Dispersion correction	-0.028988777	Eh

Report data

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