isopyrazam_syn_CONF9_water

Title:	isopyrazam_syn_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422293
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_CONF9_water
F	1.546233	1.998807	-1.476055
F	2.256599	0.352937	-2.716542
O	1.001108	-1.071242	1.704468
N	0.607541	-0.923483	-0.519717
N	4.801240	0.300872	0.779855
N	4.525074	0.941237	-0.347596
C	-3.114832	0.986672	0.841682
C	-1.744579	0.360412	1.188809
C	-3.875928	-0.352003	0.996201
C	-2.051484	-0.237046	2.584364
C	-3.517269	-0.717951	2.454217
C	-1.722314	-0.792776	0.223165
C	-3.043811	-1.241740	0.112223
C	-3.236954	1.694649	-0.504718
C	-0.721075	-1.396435	-0.515075
C	-3.381073	-2.296691	-0.709578
C	-2.208134	2.813404	-0.631253
C	-4.647161	2.245963	-0.687954
C	-1.059381	-2.457246	-1.362303
C	-2.368126	-2.900128	-1.456410
C	1.369694	-0.754106	0.581480
C	2.708174	-0.177187	0.369470
C	3.266188	0.664838	-0.619409
C	3.748330	-0.371801	1.254056
C	2.664245	1.301417	-1.815086
C	6.120927	0.366973	1.369685
H	-3.413910	1.692915	1.626881
H	-0.882378	1.023581	1.170850
H	-4.944071	-0.350033	0.783267
H	-1.956845	0.537374	3.347160
H	-1.361686	-1.036902	2.845089
H	-3.634959	-1.783984	2.650564
H	-4.173056	-0.186896	3.146068
H	-3.048823	0.974436	-1.308131
H	-4.405502	-2.636459	-0.798128
H	-1.185893	2.431741	-0.638418
H	-2.349342	3.371546	-1.558745
H	-2.290206	3.524331	0.194994
H	-5.403230	1.460077	-0.650607
H	-4.889124	2.973650	0.090863
H	-4.750472	2.749967	-1.650593
H	-0.287180	-2.929747	-1.957028
H	-2.602969	-3.718977	-2.123856
H	1.052218	-0.856811	-1.421669
H	3.799336	-0.947028	2.164327
H	3.363309	1.968533	-2.318065
H	6.571458	-0.622020	1.401246
H	6.739010	1.020181	0.763250
H	6.062731	0.767046	2.378795

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	1.360605
F2	C25	1.370552
O3	C21	1.223737
N4	C21	1.349889
N4	H44	1.007820
N4	C15	1.410293
N5	N6	1.325700
N5	C26	1.447012
N5	C24	1.336404
N6	C23	1.317222
C7	C14	1.526086
C7	H27	1.097618
C7	C9	1.547641
C7	C8	1.546057
C8	C12	1.504263
C8	C10	1.548780
C8	H28	1.087891
C9	C11	1.545434
C9	C13	1.505147
C9	H29	1.089162
C10	H30	1.091119
C10	C11	1.548139
C10	H31	1.087919
C11	H33	1.091208
C11	H32	1.090335
C12	C15	1.382708
C12	C13	1.400083
C13	C16	1.379139
C14	C17	1.525154
C14	C18	1.525191
C14	H34	1.095250
C15	C19	1.399131
C16	H35	1.082930
C16	C20	1.395692
C17	H38	1.093086
C17	H37	1.091652
C17	H36	1.091190
C18	H41	1.091498
C18	H39	1.091170
C18	H40	1.092991
C19	H42	1.083166
C19	C20	1.384852
C20	H43	1.082196
C21	C22	1.472859
C22	C24	1.379236
C22	C23	1.413601
C23	C25	1.482299
C24	H45	1.077999
C25	H46	1.089368
C26	H49	1.087082
C26	H48	1.084652
C26	H47	1.087236

Solvation input


CPCM Dielectric	-0.03330570Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.29254523	Eh
Nuclear Repulsion	2451.68566742	Eh
Electronic Energy	-3666.97821265	Eh
One Electron Energy	-6533.17763389	Eh
Two Electron Energy	2866.19942124	Eh
Potential Energy	-2425.48481383	Eh
Kinetic Energy	1210.19226860	Eh
Virial Ratio	2.00421443
Dispersion correction	-0.026250475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03172	27.82932	1.79760
y	6.52209	-6.29720	0.22489
z	11.61464	-11.60569	0.00895
μ [Debye]			4.60482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29254523	Eh
Final Single Point Energy	-1215.3187957
CPCM Dielectric	-0.0333057	Eh
Nuclear Repulsion	2451.68566742	Eh
Dispersion correction	-0.026250475	Eh

Report data

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