boscalid_CONF3_water

Title:	boscalid_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423263
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_CONF3_water
Cl	-4.032522	-0.653245	1.972468
Cl	-1.060513	2.285302	1.318533
O	1.957369	2.220480	1.391700
N	2.492046	0.187838	0.614035
N	-1.396673	2.207751	-1.233053
C	1.320170	-1.681505	-0.501510
C	2.473562	-0.928994	-0.252407
C	0.012575	-1.399740	0.125654
C	1.415888	-2.752806	-1.391686
C	3.681487	-1.284965	-0.846583
C	-1.125577	-1.291675	-0.671411
C	-0.127356	-1.285032	1.507411
C	2.615986	-3.101180	-1.987339
C	3.759751	-2.369289	-1.702579
C	1.771768	1.332254	0.575575
C	0.775396	1.499257	-0.520990
C	-2.372016	-1.064251	-0.112619
C	-1.369155	-1.065849	2.080504
C	-2.481522	-0.952288	1.263242
C	1.130279	1.277987	-1.845361
C	-0.516035	1.976212	-0.291176
C	0.207098	1.508055	-2.851164
C	-1.044930	1.968917	-2.492543
H	0.531571	-3.343732	-1.593507
H	4.563438	-0.690930	-0.642810
H	3.255610	0.207316	1.278460
H	-1.040488	-1.365883	-1.748105
H	0.734608	-1.382875	2.153473
H	2.658945	-3.947072	-2.659928
H	4.707360	-2.631148	-2.153481
H	-3.241953	-0.968212	-0.747410
H	-1.462722	-0.980680	3.154245
H	2.126342	0.939986	-2.097290
H	0.456053	1.341133	-3.888710
H	-1.798288	2.166880	-3.244046

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	1.731482
Cl2	C21	1.727182
O3	C15	1.220432
N4	C7	1.413640
N4	C15	1.352763
N4	H26	1.012359
N5	C21	1.310063
N5	C23	1.329316
C6	C7	1.399514
C6	C9	1.396159
C6	C8	1.477339
C7	C10	1.392424
C8	C12	1.393553
C8	C11	1.393693
C9	H24	1.082563
C9	C13	1.384342
C10	C14	1.383695
C10	H25	1.082700
C11	H27	1.082597
C11	C17	1.384767
C12	C18	1.385114
C12	H28	1.081643
C13	C14	1.387426
C13	H29	1.081552
C14	H30	1.081594
C15	C16	1.491007
C16	C20	1.388834
C16	C21	1.395742
C17	C19	1.384746
C17	H31	1.081191
C18	C19	1.384981
C18	H32	1.081170
C20	H33	1.081598
C20	C22	1.384498
C22	H34	1.079974
C22	C23	1.381513
C23	H35	1.082356

Solvation input


CPCM Dielectric	-0.03899335Eh
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	-1798.37699976	Eh
Nuclear Repulsion	2201.29209326	Eh
Electronic Energy	-3999.66909302	Eh
One Electron Energy	-6840.96411076	Eh
Two Electron Energy	2841.29501774	Eh
Potential Energy	-3591.73980594	Eh
Kinetic Energy	1793.36280618	Eh
Virial Ratio	2.00279597
Dispersion correction	-0.024020948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66808	-15.46625	2.20183
y	-12.15896	9.77921	-2.37976
z	-15.80790	13.09070	-2.71720
μ [Debye]			10.75227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.37699976	Eh
Final Single Point Energy	-1798.40102071
CPCM Dielectric	-0.03899335	Eh
Nuclear Repulsion	2201.29209326	Eh
Dispersion correction	-0.024020948	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License