Benzpyrimoxan_CONF41_gas

Title:	Benzpyrimoxan_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352249
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_CONF41_gas
F	-5.201024	2.383856	0.430956
F	-6.217873	0.699264	-0.443838
F	-5.062909	2.016040	-1.686261
O	3.883241	0.997243	1.229339
O	3.689912	0.776784	-1.065417
O	0.752421	-1.145311	0.194019
N	1.942069	-3.083416	0.406440
N	4.299786	-3.054127	0.529091
C	3.120900	0.486398	0.176826
C	4.613104	2.814601	-0.175993
C	4.012188	2.401100	1.157955
C	3.800735	2.166844	-1.285967
C	3.090997	-1.004735	0.316716
C	1.921624	-1.769598	0.307725
C	4.262142	-1.727801	0.431315
C	-0.426624	-1.940026	0.189755
C	-1.608814	-1.033892	0.012979
C	-2.627116	-1.398634	-0.859419
C	-1.741770	0.144153	0.738782
C	-3.879381	0.564499	-0.277780
C	-3.756404	-0.612579	-1.004079
C	-2.866031	0.940856	0.593100
C	3.130770	-3.659271	0.510291
C	-5.091365	1.420405	-0.487109
H	2.104658	0.916885	0.221663
H	4.605296	3.902126	-0.278516
H	5.652817	2.484489	-0.234592
H	3.028971	2.879205	1.287161
H	4.636460	2.705717	1.997925
H	4.268590	2.297222	-2.261820
H	2.801472	2.626156	-1.334362
H	-0.505088	-2.496687	1.128508
H	-0.386433	-2.680001	-0.612871
H	5.216371	-1.214108	0.445578
H	-2.538386	-2.309527	-1.438346
H	-0.963793	0.449404	1.426152
H	-4.534382	-0.921404	-1.689751
H	-2.944811	1.852825	1.168182
H	3.135267	-4.741135	0.584611

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	1.335330
F2	C24	1.338259
F3	C24	1.339237
O4	C11	1.411573
O4	C9	1.396392
O5	C9	1.396877
O5	C12	1.411804
O6	C14	1.330300
O6	C16	1.421878
N7	C23	1.324917
N7	C14	1.317680
N8	C15	1.330458
N8	C23	1.316492
C9	H25	1.104571
C9	C13	1.497979
C10	H27	1.092433
C10	C11	1.520362
C10	H26	1.092375
C10	C12	1.520386
C11	H28	1.100906
C11	H29	1.089980
C12	H30	1.090035
C12	H31	1.100834
C13	C15	1.381136
C13	C14	1.397329
C15	H34	1.083807
C16	C17	1.499967
C16	H32	1.094205
C16	H33	1.092422
C17	C18	1.389624
C17	C19	1.390057
C18	C21	1.383510
C18	H35	1.082938
C19	H36	1.082083
C19	C22	1.385612
C20	C21	1.388577
C20	C24	1.498432
C20	C22	1.388148
C21	H37	1.082021
C22	H38	1.081024
C23	H39	1.084423

Total SCF energy

	Value	Units
Total Energy	-1253.58271920	Eh
Nuclear Repulsion	2026.41293546	Eh
Electronic Energy	-3279.99565466	Eh
One Electron Energy	-5743.33519641	Eh
Two Electron Energy	2463.33954176	Eh
Potential Energy	-2502.33005583	Eh
Kinetic Energy	1248.74733663	Eh
Virial Ratio	2.00387219
Dispersion correction	-0.016119255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.45448	-37.16083	0.29365
y	0.63840	0.08175	0.72016
z	2.26549	-2.25036	0.01513
μ [Debye]			1.97719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.5827192	Eh
Final Single Point Energy	-1253.59883846
Nuclear Repulsion	2026.41293546	Eh
Dispersion correction	-0.016119255	Eh

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