Fenoxycarb_CONF232_gas

Title:	Fenoxycarb_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351464
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_CONF232_gas
O	-2.511730	-1.726961	0.059790
O	2.882673	-2.466956	0.850788
O	-3.893335	3.741378	-0.006558
O	-1.983972	2.615094	0.404279
N	-3.680769	1.679259	-0.778407
C	-3.162672	-0.494416	0.246466
C	-3.026278	0.411237	-0.976947
C	-1.174216	-1.813291	0.249864
C	1.554396	-2.224248	0.620445
C	-0.618226	-3.077921	0.071094
C	-0.349873	-0.751145	0.612999
C	0.737810	-3.281007	0.247199
C	1.008414	-0.965025	0.802231
C	3.821929	-1.814716	0.114097
C	-3.088689	2.676640	-0.080692
C	5.095020	-1.734690	0.667186
C	3.570900	-1.274175	-1.141669
C	-3.402450	4.868406	0.719497
C	6.112666	-1.113098	-0.035965
C	4.600531	-0.648740	-1.830363
C	5.872429	-0.561658	-1.286984
C	-4.493821	5.911796	0.739479
H	-4.215169	-0.734124	0.408344
H	-2.807549	0.020598	1.144554
H	-1.976218	0.578051	-1.219002
H	-3.474862	-0.076208	-1.843135
H	-1.261163	-3.901506	-0.210359
H	-0.731806	0.252048	0.751373
H	1.164851	-4.265072	0.105563
H	1.639974	-0.134824	1.091704
H	-4.617642	1.814009	-1.114105
H	5.275793	-2.161822	1.644948
H	2.585658	-1.337274	-1.583861
H	-2.500008	5.256855	0.241146
H	-3.130125	4.571262	1.734781
H	7.100309	-1.054184	0.402230
H	4.399440	-0.228158	-2.807097
H	6.667709	-0.070853	-1.831229
H	-4.155104	6.781105	1.303108
H	-4.750852	6.245389	-0.265622
H	-5.397745	5.535235	1.218150

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	1.353708
O1	C6	1.406322
O2	C9	1.369775
O2	C14	1.360269
O3	C18	1.427696
O3	C15	1.336644
O4	C15	1.208050
N5	H31	1.004282
N5	C7	1.440714
N5	C15	1.353563
C6	H24	1.094492
C6	H23	1.091519
C6	C7	1.528251
C7	H26	1.090464
C7	H25	1.090433
C8	C10	1.392973
C8	C11	1.392682
C9	C12	1.386674
C9	C13	1.384480
C10	C12	1.382422
C10	H27	1.082070
C11	C13	1.387983
C11	H28	1.082320
C12	H29	1.082039
C13	H30	1.082542
C14	C17	1.390017
C14	C16	1.390350
C16	C19	1.384341
C16	H32	1.082192
C17	H33	1.081766
C17	C20	1.387663
C18	H35	1.092363
C18	C22	1.510017
C18	H34	1.092755
C19	H36	1.082093
C19	C21	1.388110
C20	C21	1.385846
C20	H37	1.082283
C21	H38	1.081463
C22	H39	1.090002
C22	H41	1.089955
C22	H40	1.089760

Total SCF energy

	Value	Units
Total Energy	-1015.00397886	Eh
Nuclear Repulsion	1669.20799717	Eh
Electronic Energy	-2684.21197603	Eh
One Electron Energy	-4696.09105355	Eh
Two Electron Energy	2011.87907752	Eh
Potential Energy	-2025.69188586	Eh
Kinetic Energy	1010.68790700	Eh
Virial Ratio	2.00427043
Dispersion correction	-0.016552763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06735	8.64131	-1.42604
y	15.79910	-14.86684	0.93226
z	-1.12114	0.63111	-0.49003
μ [Debye]			4.50611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00397886	Eh
Final Single Point Energy	-1015.02053162
Nuclear Repulsion	1669.20799717	Eh
Dispersion correction	-0.016552763	Eh

Report data

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