boscalid_CONF11_water

Title:	boscalid_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423267
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_CONF11_water
Cl	-4.970166	-2.124958	0.188985
Cl	2.158706	3.665726	-1.378310
O	2.772303	1.457880	0.823834
N	1.173722	0.059240	-0.017464
N	-0.072756	4.495468	-0.357841
C	1.012411	-2.337217	-0.069725
C	1.818280	-1.187802	-0.032180
C	-0.465683	-2.258583	-0.010824
C	1.621459	-3.583823	-0.173171
C	3.205348	-1.313619	-0.070364
C	-1.114281	-1.696639	1.089178
C	-1.239677	-2.780804	-1.044800
C	3.001000	-3.710155	-0.206824
C	3.786670	-2.570098	-0.148010
C	1.645090	1.248160	0.417115
C	0.612750	2.330170	0.385300
C	-2.497487	-1.650455	1.157153
C	-2.624410	-2.743487	-0.990558
C	-3.241489	-2.175167	0.111987
C	-0.538185	2.230040	1.154381
C	0.776099	3.499130	-0.351397
C	-1.443065	3.278562	1.168682
C	-1.163259	4.390747	0.397808
H	0.998457	-4.468553	-0.206726
H	3.838506	-0.441304	-0.060359
H	0.214101	0.055049	-0.333079
H	-0.537255	-1.308597	1.919260
H	-0.759549	-3.216492	-1.911405
H	3.454671	-4.689335	-0.276280
H	4.865170	-2.649115	-0.176074
H	-2.983982	-1.218454	2.020717
H	-3.209978	-3.150162	-1.803461
H	-0.716994	1.347969	1.756252
H	-2.341935	3.234368	1.765561
H	-1.839277	5.235365	0.380194

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	1.731119
Cl2	C21	1.730291
O3	C15	1.216557
N4	C7	1.403847
N4	C15	1.350769
N4	H26	1.010199
N5	C21	1.308925
N5	C23	1.330853
C6	C7	1.404275
C6	C9	1.391283
C6	C8	1.481356
C7	C10	1.393286
C8	C11	1.395158
C8	C12	1.393158
C9	C13	1.385722
C9	H24	1.082592
C10	C14	1.386616
C10	H25	1.077925
C11	C17	1.385645
C11	H27	1.082854
C12	H28	1.082290
C12	C18	1.386297
C13	H29	1.081404
C13	C14	1.385809
C14	H30	1.081755
C15	C16	1.495822
C16	C21	1.391356
C16	C20	1.387863
C17	H31	1.081224
C17	C19	1.386086
C18	H32	1.081243
C18	C19	1.385417
C20	H33	1.082714
C20	C22	1.385067
C22	C23	1.381844
C22	H34	1.079900
C23	H35	1.081984

Solvation input


CPCM Dielectric	-0.03494969Eh
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	-1798.38192321	Eh
Nuclear Repulsion	2020.28034753	Eh
Electronic Energy	-3818.66227074	Eh
One Electron Energy	-6477.61047313	Eh
Two Electron Energy	2658.94820239	Eh
Potential Energy	-3591.72583658	Eh
Kinetic Energy	1793.34391338	Eh
Virial Ratio	2.00280928
Dispersion correction	-0.017857157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76832	-6.75625	-1.98793
y	-12.54118	10.78968	-1.75150
z	4.43349	-4.02854	0.40495
μ [Debye]			6.81259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1798.38192321	Eh
Final Single Point Energy	-1798.39978036
CPCM Dielectric	-0.03494969	Eh
Nuclear Repulsion	2020.28034753	Eh
Dispersion correction	-0.017857157	Eh

Report data

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