pyrazolynate_CONF78_water

Title:	pyrazolynate_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376809
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_CONF78_water
Cl	-0.031629	3.440086	-1.668872
Cl	-2.387059	3.852385	3.106151
S	-1.054236	-0.551797	-0.322706
O	0.243956	-0.775066	0.701662
O	-0.568844	0.137299	-1.493260
O	-2.034378	0.040669	0.549986
O	2.779136	2.416146	-0.880228
N	2.156694	-1.951696	0.070492
N	3.393931	-1.743921	-0.403240
C	2.327046	0.225847	-0.208395
C	1.491727	-0.804848	0.202712
C	3.516048	-0.448933	-0.589068
C	2.068646	1.652777	-0.251559
C	-1.473181	-2.200891	-0.711243
C	0.920620	2.182306	0.546628
C	4.781225	0.127446	-1.108568
C	1.718177	-3.297016	0.364553
C	-2.256099	-2.926059	0.179392
C	-0.970808	-2.770540	-1.874242
C	-2.058626	-4.847922	-1.277326
C	-2.543097	-4.245254	-0.115519
C	-1.269603	-4.093592	-2.144845
C	-0.045426	3.027170	0.006515
C	0.845209	1.881121	1.903540
C	-2.406348	-6.265394	-1.600991
C	-1.074441	3.534234	0.783415
C	-0.157682	2.393458	2.705954
C	-1.113861	3.212936	2.130241
H	5.532504	-0.652701	-1.216150
H	4.635759	0.594958	-2.082177
H	5.176582	0.890552	-0.437845
H	2.470078	-3.789736	0.975966
H	0.783445	-3.275540	0.916189
H	1.578704	-3.860188	-0.555686
H	-2.641361	-2.479718	1.086245
H	-0.357254	-2.204462	-2.561839
H	-3.155639	-4.816736	0.569990
H	-0.882298	-4.546280	-3.048481
H	1.595288	1.240696	2.350002
H	-2.574802	-6.852277	-0.699279
H	-3.325201	-6.304292	-2.189837
H	-1.624717	-6.745845	-2.187362
H	-1.829051	4.171557	0.343671
H	-0.190325	2.153264	3.759207

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	1.725576
Cl2	C28	1.726942
S3	O6	1.439891
S3	O5	1.442448
S3	C14	1.745276
S3	O4	1.668677
O4	C11	1.344162
O7	C13	1.217683
N8	C11	1.332263
N8	N9	1.341025
N8	C17	1.445218
N9	C12	1.313940
C10	C13	1.450780
C10	C11	1.388920
C10	C12	1.419143
C12	C16	1.484172
C13	C15	1.495148
C14	C18	1.389986
C14	C19	1.389045
C15	C23	1.392394
C15	C24	1.391980
C16	H31	1.090187
C16	H30	1.089790
C16	H29	1.088404
C17	H32	1.087177
C17	H33	1.085582
C17	H34	1.087867
C18	H35	1.081679
C18	C21	1.381888
C19	C22	1.383102
C19	H36	1.081519
C20	C25	1.494957
C20	C21	1.395606
C20	C22	1.394331
C21	H37	1.082461
C22	H38	1.082354
C23	C26	1.385482
C24	C27	1.382804
C24	H39	1.082632
C25	H40	1.088987
C25	H41	1.092036
C25	H42	1.088858
C26	C28	1.385181
C26	H43	1.081199
C27	H44	1.080787
C27	C28	1.384654

Solvation input


CPCM Dielectric	-0.04596088Eh
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	-2462.77597090	Eh
Nuclear Repulsion	3289.81413057	Eh
Electronic Energy	-5752.59010147	Eh
One Electron Energy	-9927.40212083	Eh
Two Electron Energy	4174.81201936	Eh
Potential Energy	-4918.61521252	Eh
Kinetic Energy	2455.83924162	Eh
Virial Ratio	2.00282459
Dispersion correction	-0.029524416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24721	-9.34887	-1.10166
y	-44.47446	39.19980	-5.27465
z	-6.61537	7.52772	0.91235
μ [Debye]			13.89133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7759709	Eh
Final Single Point Energy	-2462.80549532
CPCM Dielectric	-0.04596088	Eh
Nuclear Repulsion	3289.81413057	Eh
Dispersion correction	-0.029524416	Eh

Report data

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