Fenoxycarb_CONF287_water

Title:	Fenoxycarb_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351209
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_CONF287_water
O	-1.959748	-0.422056	-0.026589
O	3.505841	0.249588	-0.015202
O	-4.840873	2.460539	0.369218
O	-4.533936	0.579794	1.578872
N	-4.571073	0.546460	-0.697445
C	-2.659995	-0.950976	-1.138159
C	-4.141910	-0.821488	-0.863455
C	-0.614264	-0.306625	-0.095236
C	2.149510	0.013194	-0.050806
C	0.161464	-0.769129	-1.154353
C	0.006993	0.319266	0.984297
C	1.540313	-0.600075	-1.132489
C	1.381778	0.469163	1.011449
C	4.380112	-0.771999	-0.276730
C	-4.626747	1.147075	0.504719
C	4.101785	-2.100691	0.022570
C	5.606444	-0.413984	-0.822945
C	-4.946720	3.254132	1.558243
C	5.059366	-3.069902	-0.244201
C	6.555979	-1.392936	-1.074718
C	6.286650	-2.725888	-0.793841
C	-3.598761	3.599212	2.147261
H	-2.401302	-0.405718	-2.052533
H	-2.412001	-2.006221	-1.294642
H	-4.676095	-1.258628	-1.706856
H	-4.422528	-1.399100	0.015642
H	-0.282346	-1.260147	-2.009462
H	-0.593336	0.683598	1.808616
H	2.127789	-0.954122	-1.970483
H	1.855885	0.951696	1.856494
H	-4.561076	1.134324	-1.517891
H	3.154611	-2.387285	0.461007
H	5.813266	0.624876	-1.047281
H	-5.586105	2.759813	2.290500
H	-5.459268	4.158632	1.235228
H	4.839881	-4.104035	-0.012752
H	7.508873	-1.109082	-1.501986
H	7.026201	-3.488054	-0.999032
H	-3.742241	4.277340	2.988986
H	-3.069807	2.721829	2.516286
H	-2.965182	4.105242	1.419297

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	1.352170
O1	C6	1.416224
O2	C14	1.369813
O2	C9	1.377238
O3	C18	1.433448
O3	C15	1.337684
O4	C15	1.218288
N5	H31	1.009364
N5	C7	1.443268
N5	C15	1.345004
C6	H23	1.095586
C6	H24	1.095231
C6	C7	1.512713
C7	H25	1.089849
C7	H26	1.088666
C8	C10	1.391903
C8	C11	1.393948
C9	C13	1.387698
C9	C12	1.384651
C10	C12	1.389346
C10	H27	1.081331
C11	H28	1.082883
C11	C13	1.383199
C12	H29	1.082918
C13	H30	1.082459
C14	C17	1.389394
C14	C16	1.390133
C16	H32	1.082359
C16	C19	1.388344
C17	H33	1.082743
C17	C20	1.386850
C18	C22	1.510965
C18	H34	1.090580
C18	H35	1.088653
C19	C21	1.388047
C19	H36	1.082208
C20	C21	1.388593
C20	H37	1.082191
C21	H38	1.081636
C22	H40	1.088932
C22	H39	1.090388
C22	H41	1.089688

Solvation input


CPCM Dielectric	-0.04295264Eh
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	-1015.02077309	Eh
Nuclear Repulsion	1677.88003778	Eh
Electronic Energy	-2692.90081087	Eh
One Electron Energy	-4714.70315349	Eh
Two Electron Energy	2021.80234262	Eh
Potential Energy	-2025.64898917	Eh
Kinetic Energy	1010.62821608	Eh
Virial Ratio	2.00434636
Dispersion correction	-0.016564179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66108	7.27303	-0.38805
y	3.19360	-3.37771	-0.18411
z	0.22593	-2.31550	-2.08957
μ [Debye]			5.42232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02077309	Eh
Final Single Point Energy	-1015.03733727
CPCM Dielectric	-0.04295264	Eh
Nuclear Repulsion	1677.88003778	Eh
Dispersion correction	-0.016564179	Eh

Report data

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