pyridate_CONF64_water

Title:	pyridate_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375478
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF64_water
Cl	-6.268360	-1.730562	-0.577644
S	0.879761	-2.811086	0.597280
O	-1.236550	-1.900274	-0.372476
O	-0.735135	-0.947708	1.605934
N	-3.503289	0.891965	-0.804477
N	-4.666053	0.286022	-0.761320
C	4.418249	0.252047	1.112716
C	4.381830	1.598634	0.404589
C	3.050193	-0.409684	1.229627
C	5.742742	2.277724	0.328304
C	3.143383	-1.789050	1.863145
C	5.704802	3.615807	-0.398861
C	1.809600	-2.464797	2.125597
C	7.064366	4.294841	-0.462671
C	-0.467885	-1.715486	0.729308
C	-2.384382	-1.164238	-0.489734
C	-2.366478	0.224220	-0.687461
C	-1.128401	1.019833	-0.760375
C	-0.063362	0.628795	-1.570507
C	-1.036483	2.201723	-0.027370
C	-3.584947	-1.815708	-0.447675
C	1.077427	1.414357	-1.643425
C	0.107691	2.980270	-0.100096
C	1.165915	2.589327	-0.909415
C	-4.708025	-1.013152	-0.603299
H	4.843762	0.377857	2.114028
H	5.098888	-0.418407	0.576899
H	3.674212	2.260243	0.916067
H	3.990083	1.462454	-0.609095
H	2.597751	-0.488403	0.235807
H	2.381859	0.225244	1.820726
H	6.454013	1.612997	-0.174218
H	6.132108	2.426920	1.341394
H	3.771051	-2.438520	1.246782
H	3.646226	-1.714078	2.832234
H	5.322551	3.465594	-1.413278
H	4.988899	4.277403	0.098525
H	1.954473	-3.431344	2.607127
H	1.177338	-1.866330	2.780747
H	7.458940	4.485337	0.537290
H	7.011189	5.252692	-0.981783
H	7.793070	3.675785	-0.989493
H	-0.126776	-0.272063	-2.166690
H	-1.856171	2.506762	0.609883
H	-3.650611	-2.884148	-0.293466
H	1.897576	1.107591	-2.278983
H	0.173062	3.893336	0.476639
H	2.057745	3.199035	-0.968136

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	C25	1.717551
S2	C13	1.822161
S2	C15	1.741815
O3	C16	1.368582
O3	C15	1.356068
O4	C15	1.195566
N5	C17	1.323599
N5	N6	1.311888
N6	C25	1.309422
C7	C9	1.524183
C7	C8	1.521863
C7	H27	1.095389
C7	H26	1.095224
C8	H29	1.095247
C8	C10	1.522847
C8	H28	1.095472
C9	H31	1.095081
C9	C11	1.520750
C9	H30	1.094796
C10	H32	1.095581
C10	C12	1.523376
C10	H33	1.095544
C11	H35	1.094352
C11	H34	1.093472
C11	C13	1.518055
C12	H37	1.094358
C12	H36	1.094405
C12	C14	1.521043
C13	H38	1.089529
C13	H39	1.089559
C14	H41	1.090772
C14	H42	1.091687
C14	H40	1.091741
C16	C17	1.402581
C16	C21	1.366579
C17	C18	1.473483
C18	C20	1.393775
C18	C19	1.394106
C19	C22	1.387020
C19	H43	1.082128
C20	C23	1.385842
C20	H44	1.082141
C21	H45	1.081506
C21	C25	1.389107
C22	C24	1.388220
C22	H46	1.081981
C23	H47	1.081936
C23	C24	1.388406
C24	H48	1.081921

Solvation input


CPCM Dielectric	-0.02976037Eh
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	-1856.32276046	Eh
Nuclear Repulsion	2453.30703157	Eh
Electronic Energy	-4309.62979203	Eh
One Electron Energy	-7418.86789956	Eh
Two Electron Energy	3109.23810752	Eh
Potential Energy	-3706.94363330	Eh
Kinetic Energy	1850.62087283	Eh
Virial Ratio	2.00308107
Dispersion correction	-0.025232356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.31686	-77.64436	2.67250
y	27.47376	-29.14368	-1.66992
z	8.51022	-8.06259	0.44763
μ [Debye]			8.09044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32276046	Eh
Final Single Point Energy	-1856.34799282
CPCM Dielectric	-0.02976037	Eh
Nuclear Repulsion	2453.30703157	Eh
Dispersion correction	-0.025232356	Eh

Report data

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