diethofencarb_CONF70_water

Title:	diethofencarb_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397109
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_CONF70_water
O	-2.748131	0.057972	-0.225829
O	1.779944	1.608537	0.520802
O	3.652831	-0.116742	0.138497
O	-3.858612	-1.899174	-0.286111
N	-1.620060	-1.869726	-0.059617
C	-0.306187	-1.375726	-0.015568
C	1.362166	0.346016	0.277623
C	-3.963212	0.840842	-0.288159
C	2.387918	-0.594153	0.076062
C	0.033696	-0.045251	0.247256
C	0.708528	-2.300238	-0.213256
C	2.041708	-1.912152	-0.160889
C	-3.545092	2.205715	-0.789645
C	-4.617670	0.906219	1.077318
C	-2.824449	-1.261348	-0.197190
C	0.833321	2.669657	0.608682
C	4.722037	-1.033580	-0.055786
C	0.290539	3.095420	-0.739249
C	6.021232	-0.275514	0.057030
H	-4.641325	0.379783	-1.009461
H	-0.734377	0.684697	0.435478
H	0.469556	-3.337629	-0.413178
H	2.800296	-2.666376	-0.317504
H	-1.685097	-2.877126	-0.103007
H	-4.425831	2.838181	-0.894515
H	-3.062254	2.144901	-1.765345
H	-2.863080	2.695735	-0.092281
H	-4.905567	-0.077497	1.446842
H	-3.954463	1.371262	1.808360
H	-5.523505	1.509818	1.015876
H	1.386437	3.492865	1.059996
H	0.025158	2.415665	1.300836
H	4.640624	-1.505254	-1.040624
H	4.678985	-1.828908	0.695833
H	1.097941	3.388538	-1.410968
H	-0.296164	2.316673	-1.226699
H	-0.358906	3.960728	-0.603512
H	6.851707	-0.964917	-0.090842
H	6.097336	0.505240	-0.699976
H	6.137076	0.179342	1.040904

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	1.321836
O1	C8	1.446787
O2	C7	1.351900
O2	C16	1.424708
O3	C17	1.421808
O3	C9	1.353449
O4	C15	1.218287
N5	H24	1.010429
N5	C6	1.404364
N5	C15	1.356320
C6	C10	1.398128
C6	C11	1.386885
C7	C10	1.385224
C7	C9	1.405956
C8	C14	1.515624
C8	H20	1.092103
C8	C13	1.513007
C9	C12	1.383159
C10	H21	1.076191
C11	C12	1.389504
C11	H22	1.083170
C12	H23	1.081128
C13	H26	1.090331
C13	H25	1.089363
C13	H27	1.091594
C14	H30	1.090249
C14	H29	1.091115
C14	H28	1.089555
C16	H31	1.089630
C16	C18	1.514201
C16	H32	1.093945
C17	C19	1.508409
C17	H34	1.095140
C17	H33	1.094993
C18	H35	1.090423
C18	H37	1.090395
C18	H36	1.090080
C19	H39	1.090150
C19	H40	1.090102
C19	H38	1.089418

Solvation input


CPCM Dielectric	-0.03758174Eh
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	-901.91103568	Eh
Nuclear Repulsion	1494.35899147	Eh
Electronic Energy	-2396.27002715	Eh
One Electron Energy	-4196.57532847	Eh
Two Electron Energy	1800.30530132	Eh
Potential Energy	-1799.85008711	Eh
Kinetic Energy	897.93905143	Eh
Virial Ratio	2.00442345
Dispersion correction	-0.017256285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74573	-1.09939	0.64634
y	13.84150	-13.14896	0.69254
z	-0.75391	0.69368	-0.06024
μ [Debye]			2.41269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91103568	Eh
Final Single Point Energy	-901.92829197
CPCM Dielectric	-0.03758174	Eh
Nuclear Repulsion	1494.35899147	Eh
Dispersion correction	-0.017256285	Eh

Report data

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