pyrazolynate_CONF78_octanol

Title:	pyrazolynate_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376825
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_octanol
Cl	-0.020173	3.428904	-1.684261
Cl	-2.397545	3.860356	3.080082
S	-1.066503	-0.547287	-0.265898
O	0.252787	-0.785432	0.729604
O	-0.606280	0.164324	-1.432714
O	-2.032834	0.012155	0.642794
O	2.786645	2.402321	-0.881109
N	2.154077	-1.961775	0.073209
N	3.385126	-1.756276	-0.414163
C	2.322208	0.215336	-0.211319
C	1.491026	-0.813376	0.212038
C	3.506843	-0.462111	-0.603783
C	2.071490	1.646005	-0.254475
C	-1.478971	-2.193495	-0.682160
C	0.922918	2.182098	0.540380
C	4.768374	0.108757	-1.139807
C	1.731483	-3.304221	0.396586
C	-2.269321	-2.933143	0.188955
C	-0.967322	-2.745841	-1.849386
C	-2.050910	-4.836432	-1.289712
C	-2.548982	-4.249671	-0.125905
C	-1.258764	-4.066541	-2.140479
C	-0.041968	3.023312	-0.007287
C	0.842786	1.888854	1.898374
C	-2.389515	-6.251744	-1.633776
C	-1.074566	3.532716	0.763595
C	-0.163726	2.403513	2.694870
C	-1.119766	3.217665	2.111700
H	5.514235	-0.676839	-1.251819
H	4.614850	0.573281	-2.113821
H	5.175412	0.873285	-0.477633
H	2.486396	-3.772561	1.024258
H	0.791919	-3.282151	0.940503
H	1.606231	-3.890592	-0.511603
H	-2.666154	-2.499839	1.097391
H	-0.352128	-2.168130	-2.526229
H	-3.167872	-4.830854	0.546071
H	-0.862413	-4.504380	-3.047905
H	1.593139	1.253251	2.351626
H	-2.562332	-6.851563	-0.740984
H	-3.303077	-6.289835	-2.231434
H	-1.600495	-6.723520	-2.218107
H	-1.828270	4.167365	0.318139
H	-0.199314	2.168287	3.749362

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	1.725463
Cl2	C28	1.727291
S3	O6	1.439615
S3	O5	1.442101
S3	C14	1.747399
S3	O4	1.669809
O4	C11	1.342345
O7	C13	1.214961
N8	C11	1.333316
N8	N9	1.339867
N8	C17	1.444064
N9	C12	1.313634
C10	C13	1.453112
C10	C11	1.388648
C10	C12	1.419973
C12	C16	1.484814
C13	C15	1.496131
C14	C18	1.389451
C14	C19	1.388988
C15	C23	1.392331
C15	C24	1.391604
C16	H31	1.090256
C16	H30	1.089980
C16	H29	1.089044
C17	H32	1.087754
C17	H33	1.085870
C17	H34	1.088268
C18	H35	1.081889
C18	C21	1.382242
C19	C22	1.383446
C19	H36	1.081818
C20	C25	1.495373
C20	C21	1.395282
C20	C22	1.394285
C21	H37	1.082751
C22	H38	1.082691
C23	C26	1.385644
C24	C27	1.382876
C24	H39	1.082801
C25	H40	1.089370
C25	H41	1.092356
C25	H42	1.089297
C26	C28	1.385167
C26	H43	1.081333
C27	H44	1.080995
C27	C28	1.384537

Solvation input


CPCM Dielectric	-0.03770001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.78184495	Eh
Nuclear Repulsion	3290.98587756	Eh
Electronic Energy	-5753.76772251	Eh
One Electron Energy	-9929.60847634	Eh
Two Electron Energy	4175.84075383	Eh
Potential Energy	-4918.61666515	Eh
Kinetic Energy	2455.83482020	Eh
Virial Ratio	2.00282878
Dispersion correction	-0.029542614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31547	-9.37432	-1.05884
y	-44.43965	39.44483	-4.99483
z	-6.72650	7.48092	0.75442
μ [Debye]			13.11888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.78184495	Eh
Final Single Point Energy	-2462.81138756
CPCM Dielectric	-0.03770001	Eh
Nuclear Repulsion	3290.98587756	Eh
Dispersion correction	-0.029542614	Eh

Report data

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