diethofencarb_CONF36_gas

Title:	diethofencarb_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397134
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF36_gas
O	-3.849264	-0.721319	-0.187507
O	2.406287	1.553161	-0.141812
O	3.855725	-0.730377	-0.355810
O	-2.477902	1.063963	-0.057479
N	-1.684456	-1.080645	-0.216986
C	-0.294189	-0.923311	-0.230464
C	1.724914	0.394610	-0.189481
C	-5.018897	0.110173	-0.128284
C	2.502632	-0.769318	-0.280009
C	0.337727	0.317679	-0.158059
C	0.474096	-2.077059	-0.327530
C	1.856887	-1.989394	-0.342911
C	-5.327413	0.493292	1.307392
C	-6.137224	-0.689851	-0.765969
C	-2.650937	-0.125589	-0.143926
C	1.698063	2.772598	-0.066881
C	4.570709	-0.257970	0.779248
C	2.710794	3.893165	-0.022159
C	5.908320	-0.962807	0.822517
H	-4.838636	1.015323	-0.713721
H	-0.260063	1.211272	-0.090158
H	0.001254	-3.050240	-0.386463
H	2.455629	-2.887462	-0.422927
H	-2.014134	-2.028723	-0.291624
H	-5.490573	-0.392987	1.922488
H	-6.235530	1.095866	1.342922
H	-4.523998	1.081579	1.747126
H	-7.052637	-0.098734	-0.778809
H	-5.899070	-0.958386	-1.794994
H	-6.339955	-1.606113	-0.209946
H	1.064326	2.795988	0.827475
H	1.039313	2.886700	-0.935522
H	4.007207	-0.458806	1.697294
H	4.715553	0.823498	0.715008
H	3.356492	3.808302	0.851644
H	3.337333	3.895162	-0.913384
H	2.197388	4.852770	0.031661
H	6.503585	-0.584466	1.654007
H	5.788144	-2.037991	0.954550
H	6.471256	-0.793377	-0.095230

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	C15	1.338948
O1	C8	1.436290
O2	C16	1.412169
O2	C7	1.344910
O3	C17	1.422226
O3	C9	1.355774
O4	C15	1.205176
N5	C15	1.360719
N5	C6	1.399206
N5	H24	1.006534
C6	C11	1.389539
C6	C10	1.394495
C7	C9	1.402772
C7	C10	1.389674
C8	H20	1.092944
C8	C13	1.517606
C8	C14	1.515696
C9	C12	1.381857
C10	H21	1.077252
C11	H22	1.083575
C11	C12	1.385652
C12	H23	1.082322
C13	H27	1.088542
C13	H26	1.090428
C13	H25	1.091080
C14	H29	1.089826
C14	H30	1.090778
C14	H28	1.089755
C16	H32	1.096133
C16	C18	1.511057
C16	H31	1.096377
C17	H34	1.093014
C17	C19	1.512571
C17	H33	1.095755
C18	H35	1.089798
C18	H37	1.089644
C18	H36	1.089421
C19	H40	1.089891
C19	H38	1.090348
C19	H39	1.089906

Total SCF energy

	Value	Units
Total Energy	-901.90069235	Eh
Nuclear Repulsion	1450.02300403	Eh
Electronic Energy	-2351.92369638	Eh
One Electron Energy	-4107.46080645	Eh
Two Electron Energy	1755.53711007	Eh
Potential Energy	-1799.88623182	Eh
Kinetic Energy	897.98553947	Eh
Virial Ratio	2.00435993
Dispersion correction	-0.015430288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76348	0.99872	-0.76476
y	6.98715	-7.10717	-0.12002
z	5.28035	-4.87724	0.40311
μ [Debye]			2.21846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.90069235	Eh
Final Single Point Energy	-901.91612264
Nuclear Repulsion	1450.02300403	Eh
Dispersion correction	-0.015430288	Eh

Report data

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