benzofenap_CONF177_gas

Title:	benzofenap_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377444
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_CONF177_gas
Cl	-0.450134	0.243308	-2.265271
Cl	-3.848720	1.284149	1.811200
O	2.228782	0.302684	1.494116
O	1.342821	3.153637	-1.873228
O	1.730840	-1.864366	-0.103786
N	4.054875	0.189272	0.135990
N	4.598411	0.674052	-0.991233
C	2.506267	1.478402	-0.731031
C	2.807205	0.620723	0.329338
C	3.693202	1.452643	-1.523179
C	1.339250	2.277062	-1.037669
C	0.053043	2.002741	-0.309989
C	3.968357	2.160030	-2.801355
C	1.009167	-0.388262	1.607246
C	4.779538	-0.760061	0.939401
C	-0.869287	1.105059	-0.827455
C	-2.110519	0.855568	-0.234913
C	-0.271335	2.699477	0.843807
C	0.832441	-1.532091	0.628275
C	-0.482575	-2.219619	0.628033
C	-2.370535	1.550242	0.945958
C	-1.474818	2.465087	1.482337
C	-3.079298	-0.087474	-0.875229
C	-0.721439	-3.199065	-0.336391
C	-1.484666	-1.932387	1.551241
C	-2.931960	-3.592107	0.559306
C	-1.927699	-3.869434	-0.368786
C	-2.691174	-2.611956	1.515785
C	-4.230989	-4.337914	0.514968
H	3.970988	3.240794	-2.668594
H	4.939277	1.850637	-3.183646
H	3.209205	1.937100	-3.550300
H	1.003466	-0.799295	2.621271
H	0.161181	0.294706	1.544891
H	4.777885	-0.468752	1.987722
H	4.348746	-1.755809	0.842918
H	5.802124	-0.775046	0.576493
H	0.427003	3.416884	1.253905
H	-1.724945	2.993328	2.391613
H	-3.379889	0.291141	-1.853290
H	-2.629593	-1.066990	-1.033551
H	-3.974328	-0.221760	-0.276961
H	0.046519	-3.424701	-1.063878
H	-1.349287	-1.171397	2.309005
H	-2.097495	-4.622695	-1.128857
H	-3.458523	-2.365547	2.238784
H	-4.678747	-4.295259	-0.478494
H	-4.083997	-5.392039	0.755650
H	-4.953241	-3.935809	1.223480

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	1.727894
Cl2	C21	1.733344
O3	C9	1.338817
O3	C14	1.406295
O4	C11	1.211014
O5	C19	1.205587
N6	C9	1.334247
N6	C15	1.439388
N6	N7	1.342041
N7	C10	1.307124
C8	C9	1.396624
C8	C10	1.427227
C8	C11	1.447001
C10	C13	1.486553
C11	C12	1.503030
C12	C18	1.386329
C12	C16	1.387190
C13	H30	1.088891
C13	H31	1.088373
C13	H32	1.089462
C14	H34	1.090602
C14	H33	1.094179
C14	C19	1.515903
C15	H35	1.088044
C15	H37	1.085177
C15	H36	1.089222
C16	C17	1.397859
C17	C21	1.394502
C17	C23	1.495950
C18	H38	1.081910
C18	C22	1.382400
C19	C20	1.483901
C20	C25	1.392480
C20	C24	1.395165
C21	C22	1.388147
C22	H39	1.080919
C23	H42	1.084913
C23	H41	1.089381
C23	H40	1.091012
C24	C27	1.380401
C24	H43	1.081623
C25	H44	1.082423
C25	C28	1.385183
C26	C29	1.498556
C26	C27	1.395280
C26	C28	1.390513
C27	H45	1.083485
C28	H46	1.082714
C29	H47	1.090538
C29	H49	1.088727
C29	H48	1.091198

Total SCF energy

	Value	Units
Total Energy	-2106.06098503	Eh
Nuclear Repulsion	3268.36571098	Eh
Electronic Energy	-5374.42669600	Eh
One Electron Energy	-9387.32153141	Eh
Two Electron Energy	4012.89483541	Eh
Potential Energy	-4205.84863151	Eh
Kinetic Energy	2099.78764649	Eh
Virial Ratio	2.00298761
Dispersion correction	-0.035063035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25222	-3.75953	-1.50731
y	-17.46940	15.88394	-1.58546
z	3.07233	-1.34764	1.72469
μ [Debye]			7.08073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06098503	Eh
Final Single Point Energy	-2106.09604806
Nuclear Repulsion	3268.36571098	Eh
Dispersion correction	-0.035063035	Eh

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