Fenoxycarb_CONF89_gas

Title:	Fenoxycarb_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351428
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_CONF89_gas
O	-3.115853	-1.906138	-0.001984
O	2.298042	-1.845868	0.989131
O	-1.355579	2.254806	-0.716091
O	-3.121448	2.254626	0.687013
N	-3.018804	0.844515	-1.088012
C	-4.039214	-0.903477	0.363106
C	-4.216481	0.119964	-0.749239
C	-1.798207	-1.794498	0.275899
C	0.951504	-1.803509	0.736716
C	-0.977117	-2.741152	-0.334888
C	-1.224772	-0.851730	1.125911
C	0.387717	-2.743326	-0.111348
C	0.144107	-0.862280	1.351243
C	3.108098	-0.902681	0.439771
C	-2.544495	1.826037	-0.284490
C	2.708582	-0.031051	-0.566687
C	4.409482	-0.853870	0.929663
C	-0.736093	3.299959	0.031967
C	3.621776	0.884399	-1.074039
C	5.305918	0.063893	0.412100
C	4.918710	0.942126	-0.591627
C	0.658396	3.491059	-0.514485
H	-4.990740	-1.413931	0.525608
H	-3.779819	-0.413536	1.303468
H	-4.564067	-0.384324	-1.651656
H	-4.998458	0.822398	-0.455983
H	-1.422663	-3.479267	-0.988993
H	-1.816687	-0.099849	1.628489
H	1.016869	-3.482561	-0.589769
H	0.580472	-0.128959	2.017373
H	-2.409426	0.471105	-1.794975
H	1.701237	-0.060733	-0.960684
H	4.706561	-1.539021	1.712816
H	-0.703803	3.038758	1.091756
H	-1.322369	4.217843	-0.058009
H	3.306723	1.557545	-1.861037
H	6.315401	0.094302	0.800799
H	5.621053	1.659859	-0.992963
H	1.266684	2.596950	-0.379434
H	0.643290	3.744636	-1.574462
H	1.148808	4.307085	0.015907

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	C6	1.411104
O1	C8	1.351249
O2	C9	1.370647
O2	C14	1.359260
O3	C15	1.335531
O3	C18	1.426779
O4	C15	1.208462
N5	C7	1.440198
N5	C15	1.354253
N5	H31	1.005273
C6	C7	1.521896
C6	H24	1.091608
C6	H23	1.091958
C7	H26	1.091284
C7	H25	1.090632
C8	C10	1.394060
C8	C11	1.392896
C9	C13	1.383996
C9	C12	1.385758
C10	H27	1.082210
C10	C12	1.383021
C11	C13	1.387341
C11	H28	1.080867
C12	H29	1.082214
C13	H30	1.082545
C14	C16	1.390075
C14	C17	1.391394
C16	H32	1.082062
C16	C19	1.389021
C17	C20	1.383386
C17	H33	1.082135
C18	H34	1.091980
C18	H35	1.092852
C18	C22	1.509877
C19	C21	1.384952
C19	H36	1.082474
C20	C21	1.388773
C20	H37	1.082159
C21	H38	1.081433
C22	H39	1.089809
C22	H41	1.089825
C22	H40	1.089991

Total SCF energy

	Value	Units
Total Energy	-1015.00256220	Eh
Nuclear Repulsion	1797.90446121	Eh
Electronic Energy	-2812.90702341	Eh
One Electron Energy	-4953.08197480	Eh
Two Electron Energy	2140.17495139	Eh
Potential Energy	-2025.69687966	Eh
Kinetic Energy	1010.69431747	Eh
Virial Ratio	2.00426266
Dispersion correction	-0.020546258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09319	-0.21452	-0.12133
y	10.74176	-10.53886	0.20290
z	-2.96624	2.26473	-0.70151
μ [Debye]			1.88162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0025622	Eh
Final Single Point Energy	-1015.02310845
Nuclear Repulsion	1797.90446121	Eh
Dispersion correction	-0.020546258	Eh

Report data

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