pyributicarb_CONF51_water

Title:	pyributicarb_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434423
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_CONF51_water
S	-2.479969	1.230797	-0.661620
O	-0.158013	-0.027482	-0.548226
O	-0.506832	-5.541049	0.189720
N	-1.840130	-1.125799	0.377491
N	-1.113554	-3.330316	0.287574
C	2.123760	4.196557	0.438143
C	1.621036	3.176029	-0.577101
C	3.148796	3.522736	1.358170
C	0.945520	4.706564	1.276182
C	2.791016	5.396241	-0.231123
C	0.927731	2.049503	-0.129631
C	1.829151	3.305404	-1.948629
C	0.465429	1.111174	-1.030644
C	1.365229	2.346678	-2.841870
C	0.671854	1.235387	-2.392401
C	-1.464826	-0.003760	-0.253849
C	-0.905980	-2.117490	0.784154
C	-3.250521	-1.377079	0.636061
C	0.101265	-1.819592	1.679289
C	0.952044	-2.857208	2.049101
C	-0.312786	-4.305575	0.661927
C	0.757398	-4.122720	1.542355
C	-1.613490	-5.774102	-0.670513
H	3.521548	4.234350	2.097879
H	2.718292	2.679583	1.900645
H	4.005206	3.153813	0.790850
H	0.459233	3.906169	1.835174
H	1.290944	5.446506	2.001014
H	0.189754	5.182885	0.648949
H	3.119910	6.103013	0.532256
H	3.671766	5.110985	-0.808927
H	2.108007	5.928371	-0.895801
H	0.744540	1.894363	0.927191
H	2.362733	4.158682	-2.343174
H	1.544483	2.472064	-3.901601
H	0.304168	0.484800	-3.079544
H	-3.682923	-0.556851	1.204895
H	-3.344681	-2.288163	1.218197
H	-3.809076	-1.492425	-0.291502
H	0.218951	-0.825244	2.085624
H	1.757976	-2.670869	2.745996
H	1.394354	-4.951641	1.818042
H	-1.531795	-5.213035	-1.602117
H	-2.561966	-5.530412	-0.190545
H	-1.595346	-6.837536	-0.895297

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	1.649522
O2	C13	1.384899
O2	C16	1.339769
O3	C21	1.336798
O3	C23	1.420917
N4	C18	1.455748
N4	C16	1.341050
N4	C17	1.421781
N5	C17	1.326886
N5	C21	1.316245
C6	C10	1.527216
C6	C8	1.533357
C6	C9	1.533188
C6	C7	1.524772
C7	C12	1.393248
C7	C11	1.396410
C8	H24	1.092020
C8	H25	1.091109
C8	H26	1.091510
C9	H28	1.091885
C9	H27	1.090678
C9	H29	1.091552
C10	H30	1.091075
C10	H31	1.091306
C10	H32	1.091540
C11	H33	1.083744
C11	C13	1.380583
C12	H34	1.080953
C12	C14	1.390057
C13	C15	1.382904
C14	C15	1.384832
C14	H35	1.082074
C15	H36	1.082007
C17	C19	1.380055
C18	H37	1.087804
C18	H38	1.085275
C18	H39	1.088881
C19	H40	1.080595
C19	C20	1.391845
C20	C22	1.377025
C20	H41	1.081624
C21	C22	1.397814
C22	H42	1.081123
C23	H43	1.090576
C23	H45	1.087083
C23	H44	1.090578

Solvation input


CPCM Dielectric	-0.02755200Eh
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	-1357.40632668	Eh
Nuclear Repulsion	2052.11193528	Eh
Electronic Energy	-3409.51826196	Eh
One Electron Energy	-5932.02649113	Eh
Two Electron Energy	2522.50822917	Eh
Potential Energy	-2709.88813739	Eh
Kinetic Energy	1352.48181071	Eh
Virial Ratio	2.00364110
Dispersion correction	-0.021508395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92166	-10.77073	1.15093
y	18.19736	-19.23079	-1.03343
z	5.93146	-4.73757	1.19389
μ [Debye]			4.96659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40632668	Eh
Final Single Point Energy	-1357.42783507
CPCM Dielectric	-0.027552	Eh
Nuclear Repulsion	2052.11193528	Eh
Dispersion correction	-0.021508395	Eh

Report data

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