fenoxanil_CONF25_gas

Title:	fenoxanil_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400036
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF25_gas
Cl	2.352989	-1.677532	-1.896622
Cl	4.187727	2.502926	0.932485
O	0.486130	-1.977839	0.227300
O	-2.455528	-0.770881	1.741590
N	-1.741396	-0.546883	-0.397566
N	-5.144078	-0.459938	-0.423459
C	-2.713814	0.443499	-0.831491
C	-2.519979	1.801640	-0.099605
C	-2.576294	0.572335	-2.352327
C	-3.592898	2.821523	-0.468690
C	-1.127734	2.376642	-0.337518
C	-1.700242	-1.074436	0.846707
C	-0.651484	-2.172935	1.045552
C	-4.070849	-0.072990	-0.562027
C	-1.240263	-3.525957	0.689672
C	1.292280	-0.925217	0.461154
C	2.273021	-0.672149	-0.501414
C	1.216845	-0.083216	1.564731
C	3.163939	0.374145	-0.359886
C	2.105504	0.972133	1.712048
C	3.077033	1.194468	0.754481
H	-2.625175	1.587702	0.965415
H	-1.094022	-0.889681	-1.089227
H	-2.750818	-0.387545	-2.837941
H	-3.298700	1.278912	-2.752604
H	-1.577180	0.918443	-2.617201
H	-3.514998	3.145992	-1.507669
H	-4.602180	2.444154	-0.304638
H	-3.477250	3.710781	0.150946
H	-0.994420	2.720196	-1.364768
H	-0.976809	3.242869	0.306735
H	-0.333252	1.666843	-0.108388
H	-0.378826	-2.171759	2.106160
H	-2.120572	-3.713980	1.301792
H	-0.516199	-4.317497	0.877443
H	-1.537202	-3.570536	-0.357885
H	0.463052	-0.223729	2.327054
H	3.915596	0.547433	-1.116795
H	2.030065	1.617024	2.575897

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.721568
Cl2	C21	1.725511
O3	C16	1.346320
O3	C13	1.414837
O4	C12	1.209718
N5	C7	1.454216
N5	C12	1.352117
N5	H23	1.007471
N6	C14	1.149239
C7	C9	1.532466
C7	C8	1.554920
C7	C14	1.476792
C8	C11	1.524984
C8	C10	1.525628
C8	H22	1.091377
C9	H26	1.090036
C9	H25	1.086896
C9	H24	1.089793
C10	H29	1.090001
C10	H28	1.089941
C10	H27	1.091250
C11	H31	1.090041
C11	H30	1.091350
C11	H32	1.089732
C12	C13	1.531709
C13	H33	1.095095
C13	C15	1.517887
C15	H36	1.089741
C15	H34	1.088571
C15	H35	1.089065
C16	C18	1.390158
C16	C17	1.397295
C17	C19	1.381483
C18	C20	1.387508
C18	H37	1.081242
C19	H38	1.080707
C19	C21	1.386469
C20	C21	1.382113
C20	H39	1.080653

Total SCF energy

	Value	Units
Total Energy	-1762.89049471	Eh
Nuclear Repulsion	2014.85173346	Eh
Electronic Energy	-3777.74222817	Eh
One Electron Energy	-6421.11602698	Eh
Two Electron Energy	2643.37379881	Eh
Potential Energy	-3520.79252505	Eh
Kinetic Energy	1757.90203034	Eh
Virial Ratio	2.00283774
Dispersion correction	-0.023388530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.59434	31.82243	1.22809
y	5.84180	-5.57623	0.26557
z	-1.96154	1.37245	-0.58909
μ [Debye]			3.52729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89049471	Eh
Final Single Point Energy	-1762.91388324
Nuclear Repulsion	2014.85173346	Eh
Dispersion correction	-0.023388530	Eh

Report data

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