isopyrazam_syn_CONF33_octanol

Title:	isopyrazam_syn_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422322
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_CONF33_octanol
F	3.746613	2.821276	0.291509
F	1.818579	2.650682	-0.727990
O	2.029658	0.056646	-2.656105
N	0.394029	-1.283128	-1.887317
N	2.751198	-0.743569	1.670503
N	3.182022	0.478429	1.374588
C	-2.761169	0.973451	0.157846
C	-1.251459	0.707593	-0.061923
C	-2.858862	-0.011286	1.349574
C	-0.697818	1.081700	1.335318
C	-1.801505	0.590987	2.302421
C	-1.255551	-0.794432	-0.147328
C	-2.241192	-1.241217	0.740043
C	-3.691364	0.723757	-1.026556
C	-0.536775	-1.700693	-0.904720
C	-2.503235	-2.585426	0.901148
C	-3.323178	1.618996	-2.205551
C	-5.145898	0.947636	-0.624968
C	-0.809763	-3.064005	-0.756709
C	-1.775995	-3.498689	0.135648
C	1.483530	-0.501802	-1.713174
C	2.031857	-0.381088	-0.356161
C	2.763598	0.710778	0.150427
C	2.054337	-1.299903	0.673313
C	3.011391	2.018418	-0.517549
C	3.087280	-1.349850	2.939091
H	-2.915637	2.004767	0.500590
H	-0.765800	1.235023	-0.881003
H	-3.838270	-0.155389	1.803728
H	-0.560914	2.161826	1.401165
H	0.268671	0.624010	1.535116
H	-1.438859	-0.138566	3.027430
H	-2.234003	1.418947	2.866723
H	-3.589527	-0.317223	-1.351848
H	-3.270501	-2.931693	1.583024
H	-3.355373	2.675900	-1.927870
H	-2.321853	1.408310	-2.584244
H	-4.016868	1.478479	-3.036904
H	-5.459428	0.278914	0.178352
H	-5.310375	1.973071	-0.283494
H	-5.816998	0.773241	-1.468269
H	-0.262213	-3.781509	-1.355473
H	-1.975475	-4.558660	0.228052
H	0.126023	-1.431249	-2.851816
H	1.648727	-2.295604	0.753140
H	3.519387	1.931581	-1.476079
H	2.199632	-1.779818	3.396486
H	3.836156	-2.128661	2.807643
H	3.484712	-0.580406	3.593060

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	1.356358
F2	C25	1.366325
O3	C21	1.224434
N4	C21	1.351965
N4	C15	1.416423
N4	H44	1.011941
N5	C26	1.445629
N5	C24	1.337726
N5	N6	1.329080
N6	C23	1.314395
C7	C8	1.548613
C7	C14	1.526571
C7	H27	1.097701
C7	C9	1.549021
C8	C12	1.504457
C8	H28	1.088549
C8	C10	1.548792
C9	C11	1.545527
C9	H29	1.089156
C9	C13	1.505249
C10	H31	1.087888
C10	H30	1.090757
C10	C11	1.547324
C11	H32	1.090595
C11	H33	1.091334
C12	C13	1.399476
C12	C15	1.382603
C13	C16	1.378956
C14	C18	1.525472
C14	C17	1.525465
C14	H34	1.095365
C15	C19	1.398231
C16	H35	1.083306
C16	C20	1.396036
C17	H36	1.093247
C17	H37	1.091077
C17	H38	1.091833
C18	H40	1.093240
C18	H41	1.091763
C18	H39	1.091244
C19	H42	1.083116
C19	C20	1.385228
C20	H43	1.082529
C21	C22	1.468577
C22	C23	1.408633
C22	C24	1.380052
C23	C25	1.489133
C24	H45	1.078106
C25	H46	1.088292
C26	H49	1.085206
C26	H48	1.088412
C26	H47	1.087199

Solvation input


CPCM Dielectric	-0.03168087Eh
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	-1215.29776303	Eh
Nuclear Repulsion	2528.03807066	Eh
Electronic Energy	-3743.33583369	Eh
One Electron Energy	-6684.51362178	Eh
Two Electron Energy	2941.17778809	Eh
Potential Energy	-2425.48335159	Eh
Kinetic Energy	1210.18558856	Eh
Virial Ratio	2.00422429
Dispersion correction	-0.029402096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.14136	33.60613	-1.53523
y	-6.87621	4.14826	-2.72795
z	6.40741	-4.73805	1.66936
μ [Debye]			9.01726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29776303	Eh
Final Single Point Energy	-1215.32716512
CPCM Dielectric	-0.03168087	Eh
Nuclear Repulsion	2528.03807066	Eh
Dispersion correction	-0.029402096	Eh

Report data

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