pyributicarb_CONF37_gas

Title:	pyributicarb_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378965
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_CONF37_gas
S	2.582712	-1.492226	1.018554
O	1.126041	-0.433488	-0.915733
O	-1.477704	3.227689	-0.421697
N	2.525061	0.975636	0.046893
N	0.524671	2.149435	-0.207587
C	-2.602333	-2.376101	1.616251
C	-1.733299	-2.339366	0.363457
C	-3.232307	-0.996919	1.850139
C	-1.723542	-2.751162	2.817437
C	-3.731298	-3.400158	1.505976
C	-0.688595	-1.421403	0.290477
C	-1.921709	-3.197334	-0.716960
C	0.142669	-1.386341	-0.813555
C	-1.088760	-3.144724	-1.825576
C	-0.041207	-2.242274	-1.883552
C	2.047929	-0.287774	0.044646
C	1.797545	2.031617	-0.558342
C	3.668001	1.300583	0.881561
C	2.426632	2.896454	-1.433006
C	1.670185	3.943480	-1.953156
C	-0.188796	3.118741	-0.734259
C	0.342916	4.069734	-1.614535
C	-2.053635	2.205821	0.371167
H	-3.848408	-0.696122	1.000894
H	-3.869447	-1.013466	2.736665
H	-2.480143	-0.222999	2.008907
H	-1.263310	-3.729546	2.674475
H	-0.917737	-2.033993	2.976125
H	-2.319171	-2.788959	3.732111
H	-4.331258	-3.389049	2.417232
H	-4.401751	-3.182317	0.672560
H	-3.352114	-4.415862	1.382138
H	-0.505981	-0.726956	1.101057
H	-2.723302	-3.921944	-0.707989
H	-1.255557	-3.823084	-2.651884
H	0.620406	-2.198282	-2.737912
H	3.958204	2.330847	0.693517
H	4.504968	0.641675	0.659286
H	3.421975	1.187544	1.938191
H	3.460060	2.752523	-1.714764
H	2.121857	4.646246	-2.640688
H	-0.279143	4.860041	-2.009467
H	-1.952567	1.224414	-0.095529
H	-3.107918	2.456900	0.460387
H	-1.607309	2.160839	1.366173

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	1.638656
O2	C16	1.339193
O2	C13	1.373095
O3	C23	1.415819
O3	C21	1.330732
N4	C18	1.452093
N4	C16	1.350505
N4	C17	1.417986
N5	C17	1.325563
N5	C21	1.313763
C6	C8	1.534182
C6	C7	1.525143
C6	C10	1.528207
C6	C9	1.534859
C7	C12	1.392447
C7	C11	1.392619
C8	H24	1.091456
C8	H26	1.090830
C8	H25	1.091856
C9	H28	1.090337
C9	H29	1.092168
C9	H27	1.090636
C10	H32	1.091225
C10	H30	1.091083
C10	H31	1.091579
C11	H33	1.082887
C11	C13	1.382431
C12	C14	1.387660
C12	H34	1.080598
C13	C15	1.382507
C14	H35	1.082025
C14	C15	1.383887
C15	H36	1.081480
C17	C19	1.381568
C18	H37	1.086748
C18	H39	1.090767
C18	H38	1.088154
C19	C20	1.392491
C19	H40	1.080776
C20	H41	1.081937
C20	C22	1.375590
C21	C22	1.400711
C22	H42	1.080516
C23	H43	1.091412
C23	H44	1.087434
C23	H45	1.091452

Total SCF energy

	Value	Units
Total Energy	-1357.39413227	Eh
Nuclear Repulsion	2133.08594081	Eh
Electronic Energy	-3490.48007308	Eh
One Electron Energy	-6093.21879832	Eh
Two Electron Energy	2602.73872524	Eh
Potential Energy	-2709.93675624	Eh
Kinetic Energy	1352.54262397	Eh
Virial Ratio	2.00358695
Dispersion correction	-0.024136858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.98471	19.62088	-0.36383
y	-8.10064	9.26796	1.16732
z	12.33819	-12.75909	-0.42090
μ [Debye]			3.28686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39413227	Eh
Final Single Point Energy	-1357.41826913
Nuclear Repulsion	2133.08594081	Eh
Dispersion correction	-0.024136858	Eh

Report data

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