boscalid_CONF9_octanol

Title:	boscalid_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423270
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
boscalid_CONF9_octanol
Cl	-4.543699	-1.678904	-0.470305
Cl	0.306800	2.010626	-2.146875
O	0.317786	0.270806	1.812043
N	1.692926	0.335477	0.022295
N	-0.301340	4.115585	-0.809928
C	1.392172	-2.092571	0.203415
C	2.220518	-0.964420	0.166467
C	-0.071763	-1.999450	0.029375
C	1.986834	-3.340496	0.383093
C	3.600848	-1.104821	0.256389
C	-0.933340	-2.538494	0.980569
C	-0.619040	-1.380135	-1.090751
C	3.362246	-3.479864	0.479259
C	4.173315	-2.357955	0.399842
C	0.768279	0.864647	0.850962
C	0.337485	2.274135	0.579686
C	-2.307979	-2.450917	0.831433
C	-1.991212	-1.275780	-1.250952
C	-2.825916	-1.810340	-0.282849
C	0.075603	3.061702	1.698592
C	0.108076	2.880838	-0.655528
C	-0.347203	4.368775	1.552679
C	-0.518210	4.855119	0.269434
H	1.356828	-4.220511	0.416442
H	4.227105	-0.221812	0.225940
H	2.171870	0.945928	-0.622108
H	-0.531450	-3.018083	1.864129
H	0.029381	-0.978835	-1.857380
H	3.797474	-4.462674	0.602772
H	5.249103	-2.452914	0.463353
H	-2.963898	-2.868366	1.583463
H	-2.400640	-0.789153	-2.125833
H	0.215236	2.643142	2.686293
H	-0.543361	4.993930	2.411818
H	-0.845432	5.872416	0.095086

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732972
Cl2	C21	1.738067
O3	C15	1.216252
N4	C7	1.410273
N4	H26	1.008609
N4	C15	1.349697
N5	C21	1.309985
N5	C23	1.326260
C6	C7	1.400088
C6	C9	1.393996
C6	C8	1.477182
C7	C10	1.390363
C8	C12	1.392029
C8	C11	1.391996
C9	H24	1.082796
C9	C13	1.385796
C10	C14	1.385151
C10	H25	1.082973
C11	C17	1.385476
C11	H27	1.082682
C12	C18	1.385428
C12	H28	1.081301
C13	H29	1.081940
C13	C14	1.386658
C14	H30	1.081837
C15	C16	1.498610
C16	C21	1.395160
C16	C20	1.393124
C17	H31	1.081685
C17	C19	1.385721
C18	H32	1.081598
C18	C19	1.385535
C20	C22	1.381483
C20	H33	1.081778
C22	C23	1.382929
C22	H34	1.080471
C23	H35	1.082758

Solvation input


CPCM Dielectric	-0.02845225Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1798.38874951	Eh
Nuclear Repulsion	2089.71401569	Eh
Electronic Energy	-3888.10276521	Eh
One Electron Energy	-6618.22194189	Eh
Two Electron Energy	2730.11917668	Eh
Potential Energy	-3591.74135678	Eh
Kinetic Energy	1793.35260727	Eh
Virial Ratio	2.00280823
Dispersion correction	-0.019278127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22800	-13.27939	1.94861
y	-4.58905	5.39922	0.81017
z	9.02850	-8.58795	0.44054
μ [Debye]			5.47964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38874951	Eh
Final Single Point Energy	-1798.40802764
CPCM Dielectric	-0.02845225	Eh
Nuclear Repulsion	2089.71401569	Eh
Dispersion correction	-0.019278127	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License