Fenoxycarb_CONF105_gas

Title:	Fenoxycarb_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351510
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF105_gas
O	-2.638394	-1.967431	-0.843280
O	2.282767	0.145856	0.447185
O	-1.949177	2.331559	0.184691
O	-3.624372	1.339447	1.329037
N	-3.280147	0.917893	-0.872619
C	-3.823646	-1.443097	-0.279557
C	-4.249860	-0.145184	-0.954547
C	-1.441088	-1.448342	-0.469854
C	1.087894	-0.435188	0.124272
C	-0.469239	-1.339165	-1.460797
C	-1.124994	-1.066189	0.829373
C	0.786460	-0.835042	-1.170887
C	0.134084	-0.562271	1.119727
C	3.451655	-0.432850	0.056145
C	-3.000601	1.518023	0.309640
C	4.522759	0.419823	-0.180144
C	3.611925	-1.808352	-0.064249
C	-1.507795	3.012614	1.356536
C	5.754466	-0.105703	-0.534812
C	4.849407	-2.318644	-0.427528
C	5.924831	-1.476279	-0.665756
C	-2.303948	4.272255	1.624682
H	-4.594772	-2.197621	-0.443922
H	-3.743650	-1.297895	0.799557
H	-4.442704	-0.329391	-2.011861
H	-5.192724	0.180788	-0.511027
H	-0.709678	-1.646354	-2.470603
H	-1.844571	-1.150665	1.632009
H	1.523458	-0.743438	-1.958735
H	0.374194	-0.259315	2.130594
H	-2.603732	1.007773	-1.611294
H	4.382863	1.488290	-0.080659
H	2.783826	-2.478571	0.126314
H	-0.462978	3.251174	1.159148
H	-1.540718	2.343852	2.218456
H	6.584373	0.564371	-0.717114
H	4.970736	-3.390031	-0.519057
H	6.885927	-1.883517	-0.948553
H	-2.286107	4.943013	0.765729
H	-3.340044	4.044662	1.869585
H	-1.870447	4.805521	2.471498

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.357366
O1	C6	1.413341
O2	C14	1.361658
O2	C9	1.367336
O3	C18	1.425438
O3	C15	1.335270
O4	C15	1.208367
N5	H31	1.005612
N5	C7	1.441245
N5	C15	1.355005
C6	H24	1.091774
C6	H23	1.091310
C6	C7	1.523761
C7	H26	1.091769
C7	H25	1.090428
C8	C11	1.390664
C8	C10	1.392256
C9	C13	1.384498
C9	C12	1.388590
C10	C12	1.383824
C10	H27	1.082536
C11	C13	1.386909
C11	H28	1.081273
C12	H29	1.082710
C13	H30	1.082260
C14	C16	1.389297
C14	C17	1.390031
C16	C19	1.385305
C16	H32	1.082169
C17	C20	1.386986
C17	H33	1.082246
C18	H35	1.091436
C18	C22	1.514086
C18	H34	1.089732
C19	H36	1.082118
C19	C21	1.387317
C20	C21	1.386675
C20	H37	1.082113
C21	H38	1.081445
C22	H41	1.090593
C22	H40	1.088702
C22	H39	1.089970

Total SCF energy

	Value	Units
Total Energy	-1015.00051613	Eh
Nuclear Repulsion	1777.30318193	Eh
Electronic Energy	-2792.30369806	Eh
One Electron Energy	-4912.21781984	Eh
Two Electron Energy	2119.91412177	Eh
Potential Energy	-2025.69820919	Eh
Kinetic Energy	1010.69769306	Eh
Virial Ratio	2.00425728
Dispersion correction	-0.020116684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95047	5.03743	0.08696
y	6.87303	-6.81999	0.05304
z	1.90642	-2.50665	-0.60023
μ [Debye]			1.54747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00051613	Eh
Final Single Point Energy	-1015.02063281
Nuclear Repulsion	1777.30318193	Eh
Dispersion correction	-0.020116684	Eh

Report data

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