pyributicarb_CONF113_water

Title:	pyributicarb_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434442
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF113_water
S	-1.998180	1.704196	1.714885
O	-1.197772	0.219992	-0.319569
O	1.406333	-3.555217	-0.161280
N	-2.089503	-0.923520	1.349022
N	-0.349208	-2.277462	0.571939
C	3.079418	2.564657	-0.694134
C	1.602185	2.459699	-1.055720
C	3.758859	3.747095	-1.381497
C	3.798187	1.278501	-1.120470
C	3.214461	2.743403	0.822645
C	0.841183	1.421060	-0.515611
C	0.961286	3.356836	-1.907015
C	-0.498490	1.302484	-0.826200
C	-0.388129	3.219842	-2.213935
C	-1.137684	2.187986	-1.674733
C	-1.739471	0.291916	0.902447
C	-1.659572	-2.114683	0.702904
C	-2.898766	-1.047268	2.553569
C	-2.588803	-3.052925	0.304261
C	-2.104672	-4.233130	-0.255572
C	0.092207	-3.381293	0.010580
C	-0.749828	-4.414057	-0.415733
C	2.278391	-2.472961	0.139092
H	4.812193	3.778294	-1.098732
H	3.716525	3.671385	-2.469510
H	3.315872	4.701632	-1.091908
H	3.397861	0.395721	-0.618205
H	3.715686	1.116576	-2.196811
H	4.859978	1.339964	-0.873575
H	4.266979	2.821983	1.102640
H	2.711249	3.651029	1.160464
H	2.791402	1.901900	1.373074
H	1.288885	0.695422	0.153479
H	1.507246	4.178096	-2.349485
H	-0.859676	3.930958	-2.879376
H	-2.188466	2.074425	-1.905858
H	-2.405345	-0.568284	3.396737
H	-3.028501	-2.100013	2.783272
H	-3.878420	-0.592931	2.417069
H	-3.648982	-2.879887	0.424075
H	-2.795114	-5.001168	-0.576812
H	-0.343772	-5.313722	-0.856914
H	3.277599	-2.819060	-0.113500
H	2.252801	-2.204418	1.195318
H	2.045840	-1.591369	-0.460134

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.649703
O2	C16	1.338631
O2	C13	1.384724
O3	C23	1.421966
O3	C21	1.336680
N4	C16	1.341356
N4	C18	1.456418
N4	C17	1.421682
N5	C17	1.326915
N5	C21	1.314692
C6	C7	1.524460
C6	C10	1.533234
C6	C8	1.527176
C6	C9	1.533815
C7	C11	1.396285
C7	C12	1.392950
C8	H26	1.091439
C8	H25	1.091465
C8	H24	1.091074
C9	H28	1.091575
C9	H29	1.091849
C9	H27	1.091710
C10	H30	1.091955
C10	H31	1.091389
C10	H32	1.090907
C11	H33	1.083821
C11	C13	1.380308
C12	H34	1.080889
C12	C14	1.390643
C13	C15	1.383001
C14	H35	1.082060
C14	C15	1.384665
C15	H36	1.081877
C17	C19	1.379378
C18	H38	1.085296
C18	H37	1.088036
C18	H39	1.088474
C19	H40	1.080869
C19	C20	1.393083
C20	C22	1.376223
C20	H41	1.081567
C21	C22	1.399059
C22	H42	1.081166
C23	H43	1.087200
C23	H44	1.090130
C23	H45	1.091034

Solvation input


CPCM Dielectric	-0.02870017Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40492867	Eh
Nuclear Repulsion	2106.67829702	Eh
Electronic Energy	-3464.08322569	Eh
One Electron Energy	-6041.44279846	Eh
Two Electron Energy	2577.35957277	Eh
Potential Energy	-2709.89412380	Eh
Kinetic Energy	1352.48919512	Eh
Virial Ratio	2.00363458
Dispersion correction	-0.023024100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29288	-23.09395	0.19893
y	9.50093	-11.34268	-1.84175
z	-2.75960	2.20476	-0.55484
μ [Debye]			4.91525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40492867	Eh
Final Single Point Energy	-1357.42795278
CPCM Dielectric	-0.02870017	Eh
Nuclear Repulsion	2106.67829702	Eh
Dispersion correction	-0.023024100	Eh

Report data

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