Benzpyrimoxan_CONF3_water

Title:	Benzpyrimoxan_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF3_water
F	-4.462467	1.834447	-1.295622
F	-5.658341	1.018377	0.295281
F	-5.127464	-0.208337	-1.382683
O	4.599419	0.415305	-0.645020
O	2.646246	1.444501	0.038071
O	1.284657	-0.752535	1.547315
N	0.821508	-2.370110	-0.009525
N	2.131422	-2.548514	-1.967822
C	3.449575	0.297767	0.136992
C	4.623056	2.796909	-0.236141
C	5.414060	1.501949	-0.215231
C	3.327896	2.596296	0.527486
C	2.642197	-0.870819	-0.347466
C	1.555755	-1.354847	0.394527
C	2.872271	-1.521854	-1.538254
C	0.075398	-1.075249	2.228103
C	-1.140909	-0.588796	1.490549
C	-2.337159	-1.291883	1.594253
C	-1.105214	0.569726	0.723884
C	-3.424746	0.298046	0.159589
C	-3.474808	-0.852808	0.940183
C	-2.237844	1.009268	0.055483
C	1.148944	-2.917050	-1.172818
C	-4.660346	0.739619	-0.556177
H	3.744463	0.151112	1.190752
H	5.207678	3.595965	0.222802
H	4.410740	3.092879	-1.266165
H	5.789911	1.302707	0.796502
H	6.269459	1.539377	-0.888601
H	2.649468	3.439966	0.405936
H	3.531878	2.479511	1.599883
H	0.162205	-0.567429	3.188978
H	0.008585	-2.145888	2.425877
H	3.681719	-1.216781	-2.188205
H	-2.379282	-2.200350	2.182305
H	-0.190488	1.139339	0.624485
H	-4.390488	-1.423057	1.033569
H	-2.172720	1.908501	-0.541151
H	0.538766	-3.751558	-1.496730

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	C24	1.335883
F2	C24	1.341149
F3	C24	1.341615
O4	C9	1.395528
O4	C11	1.424484
O5	C12	1.425063
O5	C9	1.403610
O6	C14	1.328606
O6	C16	1.424754
N7	C23	1.326502
N7	C14	1.316486
N8	C23	1.316478
N8	C15	1.336943
C9	C13	1.500717
C9	H25	1.104028
C10	C11	1.517579
C10	H27	1.092532
C10	H26	1.091285
C10	C12	1.516843
C11	H28	1.097527
C11	H29	1.089282
C12	H31	1.097854
C12	H30	1.089412
C13	C14	1.401853
C13	C15	1.376502
C15	H34	1.081994
C16	H32	1.090274
C16	C17	1.503338
C16	H33	1.090801
C17	C18	1.391438
C17	C19	1.389684
C18	H35	1.083001
C18	C21	1.383777
C19	C22	1.386653
C19	H36	1.082157
C20	C22	1.387592
C20	C24	1.494662
C20	C21	1.391509
C21	H37	1.082763
C22	H38	1.081126
C23	H39	1.083347

Solvation input


CPCM Dielectric	-0.03157989Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1253.60028364	Eh
Nuclear Repulsion	2095.59389562	Eh
Electronic Energy	-3349.19417926	Eh
One Electron Energy	-5883.06790588	Eh
Two Electron Energy	2533.87372662	Eh
Potential Energy	-2502.30058968	Eh
Kinetic Energy	1248.70030604	Eh
Virial Ratio	2.00392406
Dispersion correction	-0.017809441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.60371	-37.77986	1.82385
y	4.47965	-3.49481	0.98484
z	9.06085	-6.78692	2.27393
μ [Debye]			7.82078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60028364	Eh
Final Single Point Energy	-1253.61809308
CPCM Dielectric	-0.03157989	Eh
Nuclear Repulsion	2095.59389562	Eh
Dispersion correction	-0.017809441	Eh

Report data

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