isopyrazam_syn_CONF1_gas

Title:	isopyrazam_syn_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422341
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_CONF1_gas
F	1.451612	1.912584	1.233442
F	1.459467	2.095125	-0.936835
O	1.928365	-2.505879	-0.762411
N	0.579052	-0.876563	0.081767
N	5.093091	-0.032649	-0.024425
N	4.481837	1.133130	0.112306
C	-3.263524	1.168859	0.141236
C	-1.912655	0.766285	0.775032
C	-4.000670	-0.066790	0.703656
C	-2.305633	0.684517	2.269577
C	-3.743387	0.107692	2.220007
C	-1.791311	-0.658530	0.290218
C	-3.086743	-1.170240	0.243560
C	-3.286266	1.359692	-1.372432
C	-0.695679	-1.451110	-0.023373
C	-3.329516	-2.473733	-0.132230
C	-2.368781	2.505054	-1.790689
C	-4.709265	1.615476	-1.860628
C	-0.936709	-2.772115	-0.425636
C	-2.233153	-3.259074	-0.476571
C	1.773998	-1.391012	-0.306261
C	2.959117	-0.514955	-0.129519
C	3.193176	0.869203	0.055051
C	4.229074	-1.044630	-0.179204
C	2.274509	2.029455	0.145489
C	6.534146	-0.105071	-0.007371
H	-3.640598	2.088837	0.608354
H	-1.075214	1.432943	0.575852
H	-5.052114	-0.184592	0.443505
H	-2.291504	1.678399	2.720750
H	-1.618238	0.060008	2.840173
H	-3.841772	-0.833709	2.759976
H	-4.464463	0.806049	2.648842
H	-2.924340	0.443630	-1.850057
H	-4.334597	-2.874077	-0.171622
H	-2.415728	2.668777	-2.868346
H	-2.659002	3.440442	-1.305309
H	-1.325788	2.310874	-1.540649
H	-5.374160	0.780602	-1.637593
H	-5.132306	2.509729	-1.396023
H	-4.731426	1.767215	-2.940757
H	-0.117465	-3.415161	-0.698912
H	-2.385979	-4.282032	-0.795406
H	0.591129	0.022718	0.530741
H	4.542037	-2.066630	-0.316443
H	2.828016	2.965540	0.237899
H	6.909324	-0.514819	-0.943575
H	6.918816	0.901617	0.118920
H	6.879988	-0.724674	0.818264

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	1.369109
F2	C25	1.356478
O3	C21	1.214426
N4	C15	1.402176
N4	C21	1.357615
N4	H44	1.005201
N5	N6	1.323392
N5	C24	1.339622
N5	C26	1.442974
N6	C23	1.316656
C7	C14	1.525820
C7	H27	1.098519
C7	C8	1.545513
C7	C9	1.544839
C8	C12	1.509923
C8	C10	1.547508
C8	H28	1.088767
C9	H29	1.089537
C9	C11	1.547889
C9	C13	1.504843
C10	C11	1.549942
C10	H30	1.091585
C10	H31	1.090001
C11	H32	1.089716
C11	H33	1.091583
C12	C15	1.388140
C12	C13	1.393617
C13	C16	1.378133
C14	C18	1.526004
C14	C17	1.525966
C14	H34	1.094662
C15	C19	1.401772
C16	H35	1.082596
C16	C20	1.391885
C17	H36	1.091033
C17	H37	1.093057
C17	H38	1.089982
C18	H39	1.090341
C18	H40	1.092936
C18	H41	1.090960
C19	H42	1.076731
C19	C20	1.385818
C20	H43	1.082338
C21	C22	1.484325
C22	C24	1.376886
C22	C23	1.415889
C23	C25	1.482671
C24	H45	1.077620
C25	H46	1.091405
C26	H49	1.088663
C26	H47	1.088637
C26	H48	1.085054

Total SCF energy

	Value	Units
Total Energy	-1215.28030623	Eh
Nuclear Repulsion	2439.83503664	Eh
Electronic Energy	-3655.11534287	Eh
One Electron Energy	-6507.78242737	Eh
Two Electron Energy	2852.66708450	Eh
Potential Energy	-2425.48675272	Eh
Kinetic Energy	1210.20644649	Eh
Virial Ratio	2.00419256
Dispersion correction	-0.025845772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.95932	27.30606	1.34674
y	4.53533	-3.92298	0.61236
z	-2.05543	2.55354	0.49811
μ [Debye]			3.96782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.28030623	Eh
Final Single Point Energy	-1215.306152
Nuclear Repulsion	2439.83503664	Eh
Dispersion correction	-0.025845772	Eh

Report data

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