bixafen_CONF36_octanol

Title:	bixafen_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423317
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF36_octanol
Cl	3.190478	4.119754	-0.887356
Cl	1.007332	4.942526	1.225676
F	5.139051	-3.016846	0.464636
F	-5.431783	-3.026321	-0.833040
F	-4.323420	-3.198555	1.036883
O	-1.253032	-2.985586	0.332712
N	0.004633	-1.255805	-0.434861
N	-3.784525	0.563791	-0.771602
N	-4.532568	-0.529566	-0.696188
C	2.271930	-0.832404	0.259667
C	1.292035	-1.742818	-0.158744
C	-2.367346	-1.051484	-0.396041
C	1.946514	0.593101	0.491625
C	-3.696458	-1.516700	-0.461534
C	-1.171722	-1.859525	-0.129488
C	-2.484202	0.310116	-0.601534
C	3.578433	-1.270626	0.450249
C	1.629591	-3.079527	-0.350172
C	2.623708	1.583210	-0.210860
C	0.978119	0.968103	1.422369
C	3.879649	-2.602660	0.262005
C	2.924545	-3.518134	-0.128538
C	-4.192339	-2.911052	-0.289816
C	-4.389411	1.854746	-1.016400
C	2.340025	2.922517	0.009501
C	0.696976	2.303460	1.646463
C	1.373670	3.286787	0.939263
H	-0.036630	-0.335558	-0.844101
H	-1.753999	1.104539	-0.625010
H	4.346531	-0.578341	0.771213
H	0.891818	-3.786141	-0.698127
H	3.371227	1.313090	-0.945321
H	0.449928	0.217782	1.995857
H	-3.544109	-3.659480	-0.741919
H	3.184287	-4.557688	-0.278270
H	-4.016353	2.279234	-1.946058
H	-5.463596	1.720409	-1.091507
H	-4.171463	2.536069	-0.196755
H	-0.047517	2.583587	2.379102

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	C25	1.720755
Cl2	C27	1.719799
F3	C21	1.341157
F4	C23	1.358161
F5	C23	1.363807
O6	C15	1.219940
N7	C15	1.357034
N7	H28	1.007985
N7	C11	1.403861
N8	N9	1.326908
N8	C16	1.335707
N8	C24	1.446505
N9	C14	1.314753
C10	C17	1.391154
C10	C11	1.401469
C10	C13	1.480461
C11	C18	1.391898
C12	C15	1.467480
C12	C14	1.409700
C12	C16	1.381969
C13	C20	1.394525
C13	C19	1.390105
C14	C23	1.489833
C16	H29	1.079285
C17	H30	1.082705
C17	C21	1.378580
C18	C22	1.385064
C18	H31	1.079206
C19	C25	1.386643
C19	H32	1.082212
C20	H33	1.082061
C20	C26	1.382909
C21	C22	1.379435
C22	H35	1.081923
C23	H34	1.088459
C24	H36	1.087946
C24	H37	1.085155
C24	H38	1.087897
C25	C27	1.389601
C26	C27	1.387436
C26	H39	1.081435

Solvation input


CPCM Dielectric	-0.03725609Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72882223	Eh
Nuclear Repulsion	2678.84830314	Eh
Electronic Energy	-4831.57712537	Eh
One Electron Energy	-8284.11401299	Eh
Two Electron Energy	3452.53688762	Eh
Potential Energy	-4299.36923882	Eh
Kinetic Energy	2146.64041659	Eh
Virial Ratio	2.00283625
Dispersion correction	-0.020033938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85764	8.69466	0.83702
y	-4.75394	7.22121	2.46726
z	-3.47207	2.32068	-1.15138
μ [Debye]			7.24018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72882223	Eh
Final Single Point Energy	-2152.74885617
CPCM Dielectric	-0.03725609	Eh
Nuclear Repulsion	2678.84830314	Eh
Dispersion correction	-0.020033938	Eh

Report data

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