benzofenap_CONF61_octanol

Title:	benzofenap_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377328
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_CONF61_octanol
Cl	-1.007717	1.478454	-2.989118
Cl	-3.771857	3.809854	1.030960
O	3.386623	-1.511229	-0.015806
O	0.382707	-0.801466	-1.321401
O	1.550892	-1.437902	1.919350
N	4.178123	0.588017	0.116495
N	3.855032	1.891111	-0.008971
C	2.044152	0.607452	-0.415912
C	3.143529	-0.215487	-0.128469
C	2.582088	1.925767	-0.304684
C	0.692423	0.243328	-0.775313
C	-0.392436	1.199378	-0.384161
C	1.913062	3.235120	-0.538631
C	2.372281	-2.492479	-0.031224
C	5.515796	0.188907	0.481688
C	-1.273812	1.757260	-1.300056
C	-2.338457	2.582669	-0.928035
C	-0.578091	1.468105	0.965516
C	1.341558	-2.264080	1.057273
C	0.098257	-3.061121	1.015846
C	-2.486310	2.806634	0.441778
C	-1.627173	2.262012	1.383740
C	-3.240785	3.174128	-1.964611
C	-0.066627	-4.142888	0.149983
C	-0.952451	-2.715278	1.865522
C	-2.311029	-4.504756	0.973346
C	-1.251690	-4.856917	0.138236
C	-2.139931	-3.422546	1.836039
C	-3.606606	-5.251976	0.920129
H	2.660628	4.027190	-0.564357
H	1.374610	3.252194	-1.486490
H	1.198557	3.477938	0.248268
H	1.912058	-2.562427	-1.015573
H	2.885920	-3.437709	0.161520
H	6.079826	1.089581	0.703620
H	5.505933	-0.444455	1.367191
H	6.007232	-0.342083	-0.332608
H	0.100857	1.049591	1.697217
H	-1.772252	2.459395	2.436870
H	-4.045534	3.756317	-1.526154
H	-2.687036	3.832810	-2.635124
H	-3.695350	2.395549	-2.577964
H	0.727374	-4.448019	-0.519827
H	-0.848790	-1.879606	2.545349
H	-1.357426	-5.698949	-0.535173
H	-2.948625	-3.130558	2.495115
H	-4.194479	-5.103607	1.825054
H	-4.213007	-4.911544	0.077668
H	-3.447642	-6.322212	0.787574

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	1.732475
Cl2	C21	1.733845
O3	C14	1.411375
O3	C9	1.323153
O4	C11	1.218905
O5	C19	1.212257
N6	C15	1.442922
N6	N7	1.348400
N6	C9	1.332671
N7	C10	1.307300
C8	C10	1.428181
C8	C11	1.445312
C8	C9	1.403026
C10	C13	1.488869
C11	C12	1.497982
C12	C18	1.388636
C12	C16	1.388135
C13	H30	1.089446
C13	H31	1.090256
C13	H32	1.090270
C14	H33	1.088871
C14	H34	1.092902
C14	C19	1.516371
C15	H35	1.085632
C15	H36	1.088743
C15	H37	1.089283
C16	C17	1.397558
C17	C21	1.395854
C17	C23	1.496165
C18	C22	1.380497
C18	H38	1.082363
C19	C20	1.477426
C20	C24	1.395394
C20	C25	1.394828
C21	C22	1.386370
C22	H39	1.081245
C23	H41	1.090911
C23	H40	1.085730
C23	H42	1.090420
C24	H43	1.082676
C24	C27	1.383600
C25	C28	1.382464
C25	H44	1.082247
C26	C28	1.394522
C26	C29	1.496559
C26	C27	1.394140
C27	H45	1.083364
C28	H46	1.083339
C29	H48	1.092409
C29	H49	1.090067
C29	H47	1.089265

Solvation input


CPCM Dielectric	-0.03256424Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09410981	Eh
Nuclear Repulsion	3112.06304144	Eh
Electronic Energy	-5218.15715125	Eh
One Electron Energy	-9076.81252470	Eh
Two Electron Energy	3858.65537345	Eh
Potential Energy	-4205.80614498	Eh
Kinetic Energy	2099.71203517	Eh
Virial Ratio	2.00303950
Dispersion correction	-0.028647607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95308	-6.17502	-0.22195
y	-19.70362	17.99883	-1.70479
z	5.66509	-5.48621	0.17888
μ [Debye]			4.39339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09410981	Eh
Final Single Point Energy	-2106.12275742
CPCM Dielectric	-0.03256424	Eh
Nuclear Repulsion	3112.06304144	Eh
Dispersion correction	-0.028647607	Eh

Report data

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