boscalid_CONF13_water

Title:	boscalid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423266
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_CONF13_water
Cl	-5.179502	-2.961766	-0.823560
Cl	2.958642	3.279142	-1.223222
O	0.045773	2.125212	-2.033601
N	0.628587	0.140405	-1.135914
N	2.334906	3.760042	1.249873
C	0.511838	-1.657524	0.511050
C	1.240577	-0.656570	-0.140147
C	-0.894633	-1.955214	0.165274
C	1.135692	-2.377381	1.528183
C	2.567217	-0.420079	0.201332
C	-1.885575	-1.882811	1.141726
C	-1.255374	-2.348994	-1.122172
C	2.449295	-2.120824	1.888054
C	3.169342	-1.142009	1.218173
C	0.512042	1.482384	-1.107821
C	0.931091	2.163943	0.155300
C	-3.205046	-2.188995	0.845736
C	-2.569554	-2.657960	-1.433998
C	-3.535341	-2.573557	-0.443645
C	0.216790	1.980750	1.330488
C	1.982737	3.070831	0.194050
C	0.566491	2.707650	2.456521
C	1.630149	3.586724	2.365255
H	0.580989	-3.154243	2.039611
H	3.134201	0.331622	-0.333273
H	0.220347	-0.315857	-1.941291
H	-1.631399	-1.578834	2.149103
H	-0.503064	-2.449755	-1.894949
H	2.911309	-2.692594	2.681452
H	4.200704	-0.945038	1.478020
H	-3.962018	-2.125843	1.615234
H	-2.829771	-2.969102	-2.436254
H	-0.610160	1.282651	1.363707
H	0.026791	2.595414	3.385369
H	1.935740	4.176222	3.219821

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	1.731562
Cl2	C21	1.733333
O3	C15	1.219714
N4	C15	1.347323
N4	C7	1.414656
N4	H26	1.011665
N5	C23	1.330714
N5	C21	1.309121
C6	C8	1.478628
C6	C9	1.393538
C6	C7	1.398938
C7	C10	1.390147
C8	C11	1.393078
C8	C12	1.393813
C9	C13	1.385959
C9	H24	1.082944
C10	C14	1.384812
C10	H25	1.082741
C11	H27	1.082504
C11	C17	1.386493
C12	H28	1.083193
C12	C18	1.385556
C13	H29	1.081600
C13	C14	1.387547
C14	H30	1.081677
C15	C16	1.495192
C16	C21	1.389211
C16	C20	1.387391
C17	C19	1.385455
C17	H31	1.081259
C18	H32	1.081221
C18	C19	1.385881
C20	H33	1.082724
C20	C22	1.385144
C22	C23	1.382920
C22	H34	1.080107
C23	H35	1.082209

Solvation input


CPCM Dielectric	-0.03798171Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1798.37945322	Eh
Nuclear Repulsion	2055.87518518	Eh
Electronic Energy	-3854.25463841	Eh
One Electron Energy	-6549.02400314	Eh
Two Electron Energy	2694.76936473	Eh
Potential Energy	-3591.72056514	Eh
Kinetic Energy	1793.34111192	Eh
Virial Ratio	2.00280947
Dispersion correction	-0.019712961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00973	-5.88514	0.12459
y	-7.93451	5.66244	-2.27207
z	12.71614	-10.21685	2.49929
μ [Debye]			8.59122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.37945322	Eh
Final Single Point Energy	-1798.39916618
CPCM Dielectric	-0.03798171	Eh
Nuclear Repulsion	2055.87518518	Eh
Dispersion correction	-0.019712961	Eh

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