isopyrazam_syn_CONF6_octanol

Title:	isopyrazam_syn_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422317
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF6_octanol
F	2.895774	-1.512561	2.167296
F	2.222524	0.505298	2.639996
O	0.519499	0.241280	-1.621244
N	0.564714	-0.943909	0.304595
N	4.523621	0.976573	-0.971456
N	4.613003	0.672464	0.314463
C	-3.214123	1.276178	-0.465875
C	-1.928653	1.012755	0.353911
C	-4.047025	0.240369	0.322748
C	-2.435829	1.311389	1.785980
C	-3.893615	0.788655	1.762410
C	-1.837839	-0.487625	0.252446
C	-3.152226	-0.966317	0.243227
C	-3.107984	1.094216	-1.977926
C	-0.778053	-1.375573	0.259279
C	-3.428877	-2.318242	0.254621
C	-2.263276	2.207222	-2.590463
C	-4.487355	1.062814	-2.627639
C	-1.051434	-2.746906	0.252250
C	-2.357071	-3.210659	0.257066
C	1.129158	-0.156647	-0.640888
C	2.542510	0.213273	-0.444432
C	3.431198	0.203595	0.656567
C	3.308451	0.732827	-1.468994
C	3.244363	-0.189661	2.074328
C	5.647122	1.576746	-1.652864
H	-3.590760	2.288510	-0.269300
H	-1.041774	1.573861	0.072243
H	-5.080256	0.084562	0.015397
H	-2.404039	2.385717	1.976059
H	-1.821086	0.831240	2.548058
H	-4.086754	0.024218	2.515902
H	-4.606450	1.597407	1.933632
H	-2.609705	0.142312	-2.189189
H	-4.448374	-2.684232	0.261377
H	-2.163869	2.074567	-3.669871
H	-2.718239	3.187423	-2.423212
H	-1.255890	2.231771	-2.175484
H	-5.079788	0.207306	-2.299152
H	-5.057327	1.967317	-2.397394
H	-4.406768	0.997224	-3.714766
H	-0.229459	-3.452694	0.237356
H	-2.540738	-4.277435	0.252346
H	1.170835	-1.437703	0.939866
H	3.061306	0.927824	-2.499733
H	4.150994	-0.036554	2.659585
H	5.715917	2.635916	-1.413803
H	6.562288	1.078335	-1.348293
H	5.519733	1.460394	-2.724320

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.371212
F2	C25	1.359082
O3	C21	1.221117
N4	H44	1.007365
N4	C21	1.353631
N4	C15	1.411173
N5	N6	1.324409
N5	C24	1.335513
N5	C26	1.444569
N6	C23	1.316638
C7	C8	1.547215
C7	C14	1.526654
C7	H27	1.097868
C7	C9	1.545494
C8	C12	1.506547
C8	C10	1.548300
C8	H28	1.086615
C9	C11	1.548153
C9	C13	1.504354
C9	H29	1.089177
C10	H30	1.091477
C10	C11	1.548853
C10	H31	1.090511
C11	H32	1.090604
C11	H33	1.091572
C12	C15	1.382622
C12	C13	1.398872
C13	C16	1.379988
C14	C18	1.525050
C14	C17	1.525620
C14	H34	1.095005
C15	C19	1.398335
C16	C20	1.394698
C16	H35	1.083221
C17	H37	1.093507
C17	H36	1.092063
C17	H38	1.089787
C18	H40	1.093621
C18	H39	1.091226
C18	H41	1.092081
C19	H42	1.083513
C19	C20	1.385561
C20	H43	1.082482
C21	C22	1.474110
C22	C23	1.414941
C22	C24	1.380699
C23	C25	1.483106
C24	H45	1.077742
C25	H46	1.089930
C26	H47	1.087991
C26	H49	1.085257
C26	H48	1.085682

Solvation input


CPCM Dielectric	-0.02664474Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.30279067	Eh
Nuclear Repulsion	2439.47984847	Eh
Electronic Energy	-3654.78263914	Eh
One Electron Energy	-6508.64290057	Eh
Two Electron Energy	2853.86026143	Eh
Potential Energy	-2425.48721386	Eh
Kinetic Energy	1210.18442319	Eh
Virial Ratio	2.00422941
Dispersion correction	-0.026041503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.41874	31.07822	1.65948
y	13.24893	-12.78036	0.46856
z	-17.66729	17.36816	-0.29913
μ [Debye]			4.44844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30279067	Eh
Final Single Point Energy	-1215.32883217
CPCM Dielectric	-0.02664474	Eh
Nuclear Repulsion	2439.47984847	Eh
Dispersion correction	-0.026041503	Eh

Report data

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