isopyrazam_syn_CONF13_water

Title:	isopyrazam_syn_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422307
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_CONF13_water
F	2.019657	2.041621	1.975680
F	3.637052	2.766869	0.695269
O	2.343113	-1.002594	2.374021
N	0.555624	-2.020984	1.476689
N	2.041432	0.249564	-1.890090
N	2.658927	1.185578	-1.175374
C	-2.307798	1.028241	-0.101915
C	-1.572663	0.268650	1.030586
C	-3.409527	-0.042340	-0.242574
C	-2.707978	0.155036	2.076592
C	-3.968526	-0.063673	1.202281
C	-1.449682	-1.102753	0.418974
C	-2.580743	-1.288720	-0.382722
C	-1.487250	1.364118	-1.343459
C	-0.546313	-2.134699	0.593557
C	-2.813173	-2.484255	-1.031096
C	-0.528822	2.511372	-1.040542
C	-2.378596	1.726920	-2.525792
C	-0.766294	-3.342209	-0.074385
C	-1.882776	-3.512535	-0.877785
C	1.580591	-1.146353	1.421049
C	1.806101	-0.395635	0.180536
C	2.537179	0.805756	0.075999
C	1.502035	-0.708720	-1.129640
C	3.064873	1.640937	1.189473
C	1.904202	0.386889	-3.323191
H	-2.739539	1.960151	0.284323
H	-0.654910	0.714152	1.412114
H	-4.168356	0.112189	-1.007586
H	-2.780510	1.080104	2.650275
H	-2.533928	-0.654070	2.786086
H	-4.487059	-0.995781	1.427272
H	-4.685948	0.747376	1.335595
H	-0.895794	0.486394	-1.625729
H	-3.695936	-2.629458	-1.641345
H	0.099936	2.307716	-0.173844
H	0.132830	2.712571	-1.884800
H	-1.082196	3.431243	-0.833875
H	-1.779301	2.048068	-3.380182
H	-2.987016	0.884830	-2.857678
H	-3.055592	2.547194	-2.273866
H	-0.053596	-4.149093	0.039338
H	-2.032010	-4.455807	-1.386633
H	0.524430	-2.592673	2.310755
H	0.977520	-1.542343	-1.567253
H	3.789574	1.133186	1.822377
H	2.504863	1.229176	-3.649423
H	2.251824	-0.513211	-3.824232
H	0.864548	0.564913	-3.592888

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	1.367898
F2	C25	1.356226
O3	C21	1.228927
N4	C21	1.348567
N4	C15	1.416728
N4	H44	1.011666
N5	C26	1.446191
N5	C24	1.336990
N5	N6	1.329752
N6	C23	1.313401
C7	C8	1.549181
C7	C14	1.525629
C7	H27	1.097286
C7	C9	1.542639
C8	C10	1.547894
C8	C12	1.506632
C8	H28	1.089177
C9	C11	1.549368
C9	C13	1.503325
C9	H29	1.088551
C10	H31	1.090104
C10	C11	1.549592
C10	H30	1.090928
C11	H32	1.090102
C11	H33	1.090994
C12	C13	1.398785
C12	C15	1.382558
C13	C16	1.379752
C14	C18	1.524478
C14	H34	1.095398
C14	C17	1.525298
C15	C19	1.397361
C16	H35	1.082940
C16	C20	1.395171
C17	H37	1.091346
C17	H36	1.089944
C17	H38	1.093205
C18	H39	1.091912
C18	H41	1.092996
C18	H40	1.090614
C19	H42	1.082559
C19	C20	1.385999
C20	H43	1.082109
C21	C22	1.467414
C22	C24	1.380956
C22	C23	1.410228
C23	C25	1.488561
C24	H45	1.077752
C25	H46	1.087920
C26	H49	1.088719
C26	H48	1.087227
C26	H47	1.084743

Solvation input


CPCM Dielectric	-0.03775973Eh
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	-1215.28806220	Eh
Nuclear Repulsion	2567.12522852	Eh
Electronic Energy	-3782.41329072	Eh
One Electron Energy	-6762.57207531	Eh
Two Electron Energy	2980.15878458	Eh
Potential Energy	-2425.48682847	Eh
Kinetic Energy	1210.19876627	Eh
Virial Ratio	2.00420534
Dispersion correction	-0.031732094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00634	27.67940	-2.32694
y	-0.07225	-1.83612	-1.90837
z	-17.33652	14.81090	-2.52562
μ [Debye]			9.98616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.2880622	Eh
Final Single Point Energy	-1215.31979429
CPCM Dielectric	-0.03775973	Eh
Nuclear Repulsion	2567.12522852	Eh
Dispersion correction	-0.031732094	Eh

Report data

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