pyrazolynate_CONF21_water

Title:	pyrazolynate_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376820
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_CONF21_water
Cl	1.717121	2.219052	-1.535702
Cl	-3.488782	2.573913	-2.635223
S	0.347878	-2.289661	-0.813775
O	1.225293	-0.876861	-0.928955
O	1.201804	-3.270567	-0.185085
O	-0.111743	-2.459697	-2.167484
O	0.674765	1.812608	2.446498
N	3.310797	-1.023559	0.142301
N	3.976739	-0.488617	1.175703
C	1.918747	0.407405	1.068448
C	2.078098	-0.524003	0.051764
C	3.161167	0.366620	1.750453
C	0.807985	1.295440	1.349567
C	-0.970027	-1.885054	0.256995
C	-0.208575	1.592851	0.294796
C	3.597268	1.164164	2.923993
C	3.971155	-1.994905	-0.700510
C	-2.219292	-1.612777	-0.280379
C	-0.754073	-1.903301	1.633392
C	-3.089572	-1.362913	1.962978
C	-3.272363	-1.363365	0.583233
C	-1.815516	-1.627018	2.471575
C	0.085728	1.992730	-1.007406
C	-1.547355	1.549275	0.674658
C	-4.224922	-1.082417	2.894069
C	-0.916289	2.297083	-1.914139
C	-2.566925	1.839006	-0.212225
C	-2.236700	2.204895	-1.505620
H	4.648924	0.979070	3.134399
H	3.469347	2.232173	2.747544
H	3.023803	0.911449	3.815366
H	4.978550	-1.644181	-0.902857
H	4.022806	-2.963263	-0.210497
H	3.448804	-2.093019	-1.645651
H	-2.384959	-1.599074	-1.348596
H	0.216194	-2.132729	2.053118
H	-4.252149	-1.159285	0.171506
H	-1.655552	-1.629770	3.542379
H	-1.799831	1.261553	1.686284
H	-4.437966	-1.950579	3.519597
H	-3.981678	-0.258456	3.565992
H	-5.134232	-0.824978	2.354389
H	-0.667890	2.614719	-2.917246
H	-3.598691	1.775938	0.103267

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	1.729671
Cl2	C28	1.726235
S3	O6	1.439685
S3	O4	1.667071
S3	O5	1.444513
S3	C14	1.745603
O4	C11	1.346698
O7	C13	1.220028
N8	N9	1.340732
N8	C11	1.333154
N8	C17	1.445654
N9	C12	1.314125
C10	C12	1.417886
C10	C13	1.449630
C10	C11	1.388006
C12	C16	1.484404
C13	C15	1.494787
C14	C19	1.393355
C14	C18	1.386928
C15	C24	1.392310
C15	C23	1.393645
C16	H29	1.088352
C16	H30	1.090019
C16	H31	1.089620
C17	H33	1.086507
C17	H34	1.084329
C17	H32	1.085724
C18	H35	1.081074
C18	C21	1.384554
C19	C22	1.380415
C19	H36	1.081769
C20	C22	1.397011
C20	C25	1.494867
C20	C21	1.391801
C21	H37	1.082196
C22	H38	1.082690
C23	C26	1.385220
C24	H39	1.081626
C24	C27	1.382038
C25	H42	1.088289
C25	H40	1.091045
C25	H41	1.090669
C26	C28	1.385233
C26	H43	1.081119
C27	H44	1.080765
C27	C28	1.384122

Solvation input


CPCM Dielectric	-0.03774294Eh
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	-2462.77455779	Eh
Nuclear Repulsion	3386.79944078	Eh
Electronic Energy	-5849.57399856	Eh
One Electron Energy	-10119.74041827	Eh
Two Electron Energy	4270.16641971	Eh
Potential Energy	-4918.61539252	Eh
Kinetic Energy	2455.84083474	Eh
Virial Ratio	2.00282336
Dispersion correction	-0.032491211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27503	-0.80026	-2.07529
y	-12.76116	12.43602	-0.32514
z	24.10772	-23.31171	0.79601
μ [Debye]			5.70983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77455779	Eh
Final Single Point Energy	-2462.807049
CPCM Dielectric	-0.03774294	Eh
Nuclear Repulsion	3386.79944078	Eh
Dispersion correction	-0.032491211	Eh

Report data

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