metrafenone_CONF2_gas

Title:	metrafenone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396773
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21BrO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
metrafenone_CONF2_gas
Br	4.559646	-1.002216	0.208335
O	-0.609032	-1.407307	0.659436
O	-3.051110	-2.564418	0.017450
O	-5.223564	-1.041454	-0.187274
O	-0.333092	1.931382	-1.626121
O	-0.074214	2.141882	1.828885
C	-1.595265	0.736004	0.690138
C	-2.734858	1.542125	0.629073
C	0.876897	0.898923	0.066329
C	-0.254705	1.322226	0.961944
C	-1.713287	-0.643100	0.487157
C	2.000567	0.235734	0.556405
C	-2.941792	-1.223712	0.198363
C	-3.957063	0.959592	0.313208
C	-4.074345	-0.409120	0.099407
C	0.773589	1.244925	-1.284709
C	-2.684855	3.027484	0.847651
C	3.002385	-0.092421	-0.362165
C	1.780498	0.897949	-2.174162
C	2.118240	-0.163759	1.996573
C	2.896487	0.226457	-1.702831
C	-0.144517	-2.162543	-0.448877
C	-3.358523	-3.283764	1.197478
C	-6.402715	-0.283859	-0.283780
C	-0.576619	2.206778	-2.981151
H	-4.825562	1.600809	0.243239
H	-3.633287	3.485145	0.568626
H	-2.487746	3.271292	1.890126
H	-1.900763	3.499537	0.256553
H	1.725969	1.149818	-3.224000
H	1.235080	0.084088	2.574272
H	2.280752	-1.238072	2.087397
H	2.967798	0.332735	2.466649
H	3.684207	-0.040651	-2.393827
H	-0.647255	-3.126226	-0.526302
H	0.921140	-2.324792	-0.294366
H	-0.274107	-1.620971	-1.388588
H	-3.434145	-4.334110	0.920591
H	-4.312546	-2.969256	1.628520
H	-2.577205	-3.174554	1.954516
H	-7.200147	-0.983892	-0.521985
H	-6.348757	0.465678	-1.079218
H	-6.649491	0.220692	0.655600
H	0.182955	2.866351	-3.411735
H	-1.538833	2.711437	-3.023881
H	-0.634351	1.294364	-3.582778

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.891629
O2	C22	1.419336
O2	C11	1.353910
O3	C13	1.357267
O3	C23	1.415778
O4	C24	1.404870
O4	C15	1.342660
O5	C16	1.346302
O5	C25	1.404014
O6	C10	1.206648
C7	C8	1.397223
C7	C11	1.398949
C7	C10	1.488165
C8	C17	1.502188
C8	C14	1.390288
C9	C12	1.393782
C9	C16	1.398461
C9	C10	1.503940
C11	C13	1.389150
C12	C20	1.499175
C12	C18	1.398247
C13	C15	1.398581
C14	H26	1.081825
C14	C15	1.390266
C16	C19	1.387582
C17	H27	1.089418
C17	H28	1.088599
C17	H29	1.089510
C18	C21	1.382130
C19	H30	1.081005
C19	C21	1.385094
C20	H32	1.090325
C20	H31	1.084037
C20	H33	1.090517
C21	H34	1.081353
C22	H36	1.088955
C22	H37	1.092314
C22	H35	1.089690
C23	H40	1.093385
C23	H39	1.093102
C23	H38	1.088858
C24	H42	1.094275
C24	H43	1.094488
C24	H41	1.087514
C25	H46	1.094435
C25	H44	1.094254
C25	H45	1.087365

Total SCF energy

	Value	Units
Total Energy	-3687.04754402	Eh
Nuclear Repulsion	2815.83810689	Eh
Electronic Energy	-6502.88565090	Eh
One Electron Energy	-10703.06626893	Eh
Two Electron Energy	4200.18061803	Eh
Potential Energy	-7365.77411238	Eh
Kinetic Energy	3678.72656836	Eh
Virial Ratio	2.00226192
Dispersion correction	-0.027817385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.30376	71.75438	-1.54939
y	11.24619	-11.34503	-0.09883
z	-6.09955	4.78785	-1.31169
μ [Debye]			5.16611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.04754402	Eh
Final Single Point Energy	-3687.0753614
Nuclear Repulsion	2815.83810689	Eh
Dispersion correction	-0.027817385	Eh

Report data

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