diethofencarb_CONF11_water

Title:	diethofencarb_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397118
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_CONF11_water
O	-3.791771	-0.663672	0.174503
O	2.458354	1.617530	-0.446762
O	3.905158	-0.467315	-0.045017
O	-2.430229	1.110922	-0.113683
N	-1.623173	-1.015390	0.121038
C	-0.233684	-0.837226	0.069688
C	1.770849	0.479290	-0.203873
C	-4.979031	0.158010	0.067582
C	2.566257	-0.662070	0.004355
C	0.387803	0.390257	-0.175775
C	0.552106	-1.962124	0.272372
C	1.938728	-1.872990	0.236316
C	-6.070921	-0.575121	0.816197
C	-5.327946	0.380364	-1.390366
C	-2.601073	-0.082444	0.044885
C	1.771540	2.863188	-0.523682
C	4.755695	-1.591700	0.140019
C	1.329164	3.384335	0.827785
C	6.185227	-1.118242	0.041664
H	-4.788992	1.116113	0.556013
H	-0.207771	1.270877	-0.346177
H	0.090998	-2.923202	0.463495
H	2.512806	-2.774573	0.399614
H	-1.923154	-1.968595	0.271535
H	-6.287057	-1.543890	0.363486
H	-6.985074	0.017221	0.789296
H	-5.806547	-0.729915	1.862270
H	-6.223302	0.998339	-1.458959
H	-4.532497	0.893314	-1.930318
H	-5.535264	-0.565591	-1.892829
H	0.930875	2.800406	-1.220591
H	2.496290	3.547623	-0.963853
H	4.550753	-2.350237	-0.622951
H	4.572534	-2.048649	1.118357
H	0.585114	2.746808	1.304696
H	2.177457	3.488304	1.504303
H	0.882654	4.370519	0.698244
H	6.854756	-1.967277	0.176527
H	6.395782	-0.678755	-0.933406
H	6.418261	-0.383924	0.812665

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	1.331311
O1	C8	1.447819
O2	C7	1.351758
O2	C16	1.424533
O3	C17	1.421933
O3	C9	1.353892
O4	C15	1.215917
N5	C15	1.353690
N5	H24	1.010563
N5	C6	1.401806
C6	C11	1.387062
C6	C10	1.397574
C7	C9	1.406675
C7	C10	1.386194
C8	H20	1.092081
C8	C14	1.515518
C8	C13	1.513317
C9	C12	1.383447
C10	H21	1.076679
C11	H22	1.082968
C11	C12	1.389952
C12	H23	1.081242
C13	H27	1.090011
C13	H25	1.090952
C13	H26	1.089618
C14	H29	1.089681
C14	H28	1.090074
C14	H30	1.091000
C16	H31	1.093774
C16	H32	1.089708
C16	C18	1.514514
C17	H34	1.095215
C17	C19	1.509105
C17	H33	1.095218
C18	H35	1.089723
C18	H36	1.089994
C18	H37	1.090280
C19	H39	1.090066
C19	H38	1.089641
C19	H40	1.089941

Solvation input


CPCM Dielectric	-0.03507419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.91376996	Eh
Nuclear Repulsion	1452.83108380	Eh
Electronic Energy	-2354.74485376	Eh
One Electron Energy	-4114.34573691	Eh
Two Electron Energy	1759.60088315	Eh
Potential Energy	-1799.83744060	Eh
Kinetic Energy	897.92367064	Eh
Virial Ratio	2.00444370
Dispersion correction	-0.015212390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60938	2.77484	-0.83454
y	2.97218	-4.38673	-1.41456
z	0.99869	-0.68150	0.31718
μ [Debye]			4.25174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91376996	Eh
Final Single Point Energy	-901.92898235
CPCM Dielectric	-0.03507419	Eh
Nuclear Repulsion	1452.8310838	Eh
Dispersion correction	-0.015212390	Eh

Report data

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