isopyrazam_syn_CONF6_gas

Title:	isopyrazam_syn_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422332
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_gas
F	2.932130	-1.560366	2.151332
F	2.327099	0.462465	2.690156
O	0.538889	0.337177	-1.577246
N	0.560971	-0.901670	0.321814
N	4.548691	0.973908	-0.956018
N	4.659141	0.630780	0.317514
C	-3.243791	1.277238	-0.481494
C	-1.954413	1.033661	0.337494
C	-4.062239	0.238191	0.315937
C	-2.459842	1.334952	1.769279
C	-3.911118	0.791844	1.753695
C	-1.847101	-0.466065	0.245929
C	-3.154936	-0.958744	0.238080
C	-3.140529	1.082005	-1.991895
C	-0.778870	-1.341804	0.264750
C	-3.418985	-2.311562	0.255673
C	-2.299946	2.191780	-2.616639
C	-4.523669	1.040039	-2.634579
C	-1.040827	-2.714408	0.260829
C	-2.339925	-3.192444	0.262918
C	1.132254	-0.098959	-0.612191
C	2.561446	0.234763	-0.412865
C	3.473313	0.178100	0.667502
C	3.314940	0.766544	-1.435256
C	3.306727	-0.245324	2.080336
C	5.680677	1.542692	-1.643653
H	-3.630608	2.287815	-0.291985
H	-1.075439	1.601472	0.046450
H	-5.094924	0.070839	0.011727
H	-2.442156	2.410527	1.954245
H	-1.836183	0.865724	2.529956
H	-4.086695	0.023700	2.506968
H	-4.634898	1.589995	1.929543
H	-2.639106	0.130390	-2.193706
H	-4.435665	-2.684190	0.263033
H	-2.229801	2.062968	-3.697879
H	-2.743794	3.173660	-2.431796
H	-1.283335	2.196159	-2.227400
H	-5.111536	0.188551	-2.290029
H	-5.091223	1.948110	-2.414243
H	-4.446408	0.959824	-3.720023
H	-0.212096	-3.411954	0.244369
H	-2.512267	-4.260712	0.258748
H	1.163752	-1.389517	0.963041
H	3.033269	0.995784	-2.449728
H	4.238018	-0.128547	2.637606
H	5.899166	2.539664	-1.263677
H	6.553801	0.909535	-1.503509
H	5.456419	1.608412	-2.705053

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	1.369196
F2	C25	1.353705
O3	C21	1.213931
N4	H44	1.006236
N4	C21	1.357599
N4	C15	1.411435
N5	C24	1.339705
N5	N6	1.323563
N5	C26	1.441440
N6	C23	1.316662
C7	C8	1.546792
C7	C14	1.526463
C7	H27	1.098548
C7	C9	1.544465
C8	C12	1.506346
C8	C10	1.547980
C8	H28	1.086145
C9	C11	1.548069
C9	H29	1.089490
C9	C13	1.503966
C10	H30	1.091507
C10	C11	1.549649
C10	H31	1.089842
C11	H32	1.090088
C11	H33	1.091707
C12	C15	1.381445
C12	C13	1.397579
C13	C16	1.378459
C14	C18	1.525739
C14	C17	1.525938
C14	H34	1.094406
C15	C19	1.397383
C16	C20	1.392974
C16	H35	1.082841
C17	H37	1.093278
C17	H36	1.091143
C17	H38	1.088588
C18	H40	1.093279
C18	H39	1.090566
C18	H41	1.091143
C19	H42	1.083345
C19	C20	1.384261
C20	H43	1.082089
C21	C22	1.481111
C22	C23	1.414887
C22	C24	1.376891
C23	C25	1.484297
C24	H45	1.077517
C25	H46	1.091554
C26	H49	1.086821
C26	H48	1.087600
C26	H47	1.089069

Total SCF energy

	Value	Units
Total Energy	-1215.27956815	Eh
Nuclear Repulsion	2435.16449879	Eh
Electronic Energy	-3650.44406694	Eh
One Electron Energy	-6498.94435103	Eh
Two Electron Energy	2848.50028408	Eh
Potential Energy	-2425.49249669	Eh
Kinetic Energy	1210.21292854	Eh
Virial Ratio	2.00418657
Dispersion correction	-0.025933223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.92536	31.32246	1.39710
y	13.16581	-12.84212	0.32369
z	-17.92730	17.57768	-0.34961
μ [Debye]			3.75196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.27956815	Eh
Final Single Point Energy	-1215.30550138
Nuclear Repulsion	2435.16449879	Eh
Dispersion correction	-0.025933223	Eh

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