pyrazolynate_CONF25_water

Title:	pyrazolynate_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376818
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16Cl2N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazolynate_CONF25_water
Cl	1.523995	2.168304	1.728127
Cl	-3.766175	2.460648	2.308940
S	0.309790	-2.348637	0.782002
O	1.139282	-0.925461	1.043018
O	-0.273882	-2.591455	2.075407
O	1.246473	-3.279217	0.195729
O	0.872273	1.776476	-2.372174
N	3.324480	-0.992851	0.195490
N	4.080242	-0.433821	-0.759585
C	1.998364	0.407233	-0.863895
C	2.075931	-0.527401	0.159674
C	3.305257	0.401897	-1.414140
C	0.907935	1.279422	-1.258286
C	-0.912852	-1.911428	-0.386697
C	-0.203637	1.580452	-0.306299
C	3.836871	1.213549	-2.537793
C	3.912179	-1.958596	1.096211
C	-2.204656	-1.640896	0.049692
C	-0.578256	-1.882982	-1.735730
C	-2.866361	-1.288173	-2.251258
C	-3.171242	-1.342423	-0.890964
C	-1.559844	-1.557498	-2.655242
C	-0.042913	1.946286	1.029980
C	-1.497029	1.561925	-0.822679
C	-3.923250	-0.924340	-3.244963
C	-1.133064	2.222840	1.838442
C	-2.601943	1.828406	-0.036788
C	-2.405512	2.142289	1.296893
H	3.369667	0.940483	-3.483656
H	3.655943	2.277001	-2.381572
H	4.910440	1.063019	-2.635000
H	4.889624	-1.593811	1.398627
H	3.297545	-2.067722	1.983970
H	4.025862	-2.924711	0.610670
H	-2.463932	-1.663712	1.098863
H	0.422105	-2.111747	-2.077530
H	-4.181132	-1.136544	-0.559488
H	-1.305023	-1.522379	-3.706484
H	-1.646219	1.309954	-1.863808
H	-4.770940	-1.607866	-3.184374
H	-4.307425	0.077961	-3.047880
H	-3.542609	-0.944746	-4.264285
H	-0.988521	2.511203	2.870292
H	-3.595972	1.782943	-0.459077

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	C23	1.729712
Cl2	C28	1.725397
S3	O4	1.667818
S3	O6	1.444670
S3	C14	1.746958
S3	O5	1.439628
O4	C11	1.347613
O7	C13	1.220279
N8	N9	1.340097
N8	C11	1.332967
N8	C17	1.445459
N9	C12	1.314332
C10	C12	1.418015
C10	C13	1.450963
C10	C11	1.388255
C12	C16	1.484584
C13	C15	1.494152
C14	C18	1.390101
C14	C19	1.390199
C15	C23	1.394743
C15	C24	1.392787
C16	H30	1.089986
C16	H31	1.088420
C16	H29	1.089725
C17	H32	1.086242
C17	H33	1.085265
C17	H34	1.087222
C18	C21	1.381379
C18	H35	1.080974
C19	C22	1.383820
C19	H36	1.081611
C20	C21	1.395097
C20	C22	1.393817
C20	C25	1.495606
C21	H37	1.082654
C22	H38	1.082255
C23	C26	1.385107
C24	C27	1.381836
C24	H39	1.081525
C25	H42	1.088265
C25	H41	1.091348
C25	H40	1.090622
C26	H43	1.081092
C26	C28	1.385239
C27	C28	1.384129
C27	H44	1.080966

Solvation input


CPCM Dielectric	-0.03767646Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.77430922	Eh
Nuclear Repulsion	3391.51425913	Eh
Electronic Energy	-5854.28856835	Eh
One Electron Energy	-10129.16752364	Eh
Two Electron Energy	4274.87895529	Eh
Potential Energy	-4918.60447115	Eh
Kinetic Energy	2455.83016193	Eh
Virial Ratio	2.00282762
Dispersion correction	-0.032719279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13893	-3.19463	-2.05570
y	-11.53282	11.37830	-0.15452
z	-23.91766	23.03016	-0.88750
μ [Debye]			5.70487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77430922	Eh
Final Single Point Energy	-2462.80702849
CPCM Dielectric	-0.03767646	Eh
Nuclear Repulsion	3391.51425913	Eh
Dispersion correction	-0.032719279	Eh

Report data

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