pyributicarb_CONF22_water

Title:	pyributicarb_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378924
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_CONF22_water
S	2.234869	-1.024560	1.336434
O	0.367682	-0.149694	-0.320149
O	-0.163098	5.422636	-0.476238
N	1.900063	1.354612	0.213500
N	0.822006	3.373497	-0.179423
C	-2.592612	-3.670171	1.492547
C	-1.611792	-3.132623	0.456449
C	-3.904466	-4.060113	0.801529
C	-2.908496	-2.644961	2.579922
C	-1.980828	-4.908303	2.159150
C	-1.041552	-1.867307	0.554155
C	-1.244342	-3.930719	-0.631610
C	-0.137379	-1.437045	-0.403092
C	-0.344840	-3.482329	-1.584073
C	0.225757	-2.220612	-1.478123
C	1.486567	0.089365	0.375177
C	1.285883	2.248321	-0.707170
C	3.001986	1.863540	1.018258
C	1.247835	1.966311	-2.057475
C	0.670423	2.920487	-2.891067
C	0.296312	4.274372	-0.981715
C	0.184008	4.095445	-2.363656
C	-0.054777	5.639307	0.924375
H	-4.618392	-4.439309	1.535517
H	-4.361412	-3.201562	0.306005
H	-3.761892	-4.840687	0.053271
H	-3.363830	-1.739879	2.173496
H	-3.616078	-3.073178	3.291430
H	-2.020087	-2.353673	3.143267
H	-2.666938	-5.315950	2.904608
H	-1.772575	-5.699598	1.437778
H	-1.045591	-4.663740	2.666347
H	-1.285980	-1.201867	1.370859
H	-1.666991	-4.921382	-0.742486
H	-0.081448	-4.119819	-2.417729
H	0.930922	-1.858183	-2.215098
H	2.750877	1.860970	2.077489
H	3.220802	2.881071	0.711305
H	3.892861	1.257321	0.868742
H	1.662092	1.052115	-2.457331
H	0.618715	2.743525	-3.956929
H	-0.259436	4.859099	-2.987428
H	-0.603082	4.890643	1.496729
H	-0.493854	6.616922	1.107331
H	0.984436	5.649550	1.255024

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	1.650697
O2	C16	1.338854
O2	C13	1.385366
O3	C23	1.421407
O3	C21	1.336067
N4	C18	1.456323
N4	C16	1.340883
N4	C17	1.422521
N5	C17	1.326544
N5	C21	1.315904
C6	C10	1.533496
C6	C8	1.533141
C6	C7	1.524620
C6	C9	1.527489
C7	C11	1.391310
C7	C12	1.398517
C8	H25	1.091537
C8	H26	1.090648
C8	H24	1.091888
C9	H29	1.091548
C9	H27	1.091643
C9	H28	1.091002
C10	H31	1.090823
C10	H32	1.091663
C10	H30	1.092076
C11	H33	1.081462
C11	C13	1.385271
C12	H34	1.082746
C12	C14	1.384682
C13	C15	1.378962
C14	C15	1.388789
C14	H35	1.082013
C15	H36	1.082472
C17	C19	1.379964
C18	H38	1.085113
C18	H37	1.088592
C18	H39	1.087895
C19	C20	1.392384
C19	H40	1.080393
C20	H41	1.081689
C20	C22	1.376695
C21	C22	1.397994
C22	H42	1.081157
C23	H45	1.090595
C23	H43	1.090287
C23	H44	1.087195

Solvation input


CPCM Dielectric	-0.02680470Eh
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	-1357.40614807	Eh
Nuclear Repulsion	2044.88604865	Eh
Electronic Energy	-3402.29219672	Eh
One Electron Energy	-5917.76071870	Eh
Two Electron Energy	2515.46852198	Eh
Potential Energy	-2709.89010869	Eh
Kinetic Energy	1352.48396062	Eh
Virial Ratio	2.00363937
Dispersion correction	-0.021323787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90588	16.28989	-0.61599
y	-14.69484	15.74753	1.05270
z	10.26405	-11.43099	-1.16694
μ [Debye]			4.29057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40614807	Eh
Final Single Point Energy	-1357.42747186
CPCM Dielectric	-0.0268047	Eh
Nuclear Repulsion	2044.88604865	Eh
Dispersion correction	-0.021323787	Eh

Report data

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