terbutryne_CONF6_gas

Title:	terbutryne_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402619
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
terbutryne_CONF6_gas
S	-1.211131	3.461257	0.309959
N	2.126511	-0.042226	0.132954
N	-0.050929	-0.742365	-0.207720
N	0.493356	1.526939	0.194697
N	-2.251413	-1.282301	-0.553769
N	-1.758107	0.903972	-0.146994
C	2.804701	-1.326377	-0.032549
C	2.597571	-1.879742	-1.443976
C	4.291152	-1.042254	0.181661
C	2.333442	-2.338380	1.013280
C	0.818212	0.237393	0.032585
C	-1.317729	-0.353435	-0.291608
C	-1.988348	-2.697852	-0.647042
C	-0.798049	1.776128	0.092714
C	-1.902564	-3.392570	0.704799
C	-3.002645	3.428577	0.111216
H	3.167858	-2.800613	-1.575510
H	1.548776	-2.100141	-1.631445
H	2.936649	-1.164164	-2.194309
H	4.482158	-0.651845	1.183434
H	4.668776	-0.321141	-0.546505
H	4.871335	-1.957225	0.068555
H	2.472133	-1.947223	2.021975
H	1.281427	-2.580908	0.881322
H	2.908703	-3.261714	0.928190
H	2.695013	0.769436	0.309975
H	-3.200798	-0.953176	-0.543081
H	-2.784962	-3.138987	-1.248063
H	-1.060549	-2.842761	-1.199886
H	-2.834509	-3.294464	1.262137
H	-1.698938	-4.456294	0.577025
H	-1.101226	-2.965982	1.306610
H	-3.338109	4.458210	0.224367
H	-3.475368	2.812715	0.871673
H	-3.286183	3.065821	-0.873077

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	1.802800
S1	C14	1.748569
N2	C7	1.461635
N2	C11	1.341606
N2	H26	1.006641
N3	C11	1.331570
N3	C12	1.327812
N4	C11	1.339679
N4	C14	1.319175
N5	H27	1.004873
N5	C13	1.442805
N5	C12	1.342865
N6	C12	1.340119
N6	C14	1.319025
C7	C9	1.528446
C7	C8	1.530112
C7	C10	1.529704
C8	H17	1.091115
C8	H18	1.087976
C8	H19	1.090883
C9	H20	1.091994
C9	H21	1.092167
C9	H22	1.089301
C10	H24	1.087643
C10	H23	1.090736
C10	H25	1.091197
C13	H29	1.089700
C13	H28	1.091064
C13	C15	1.522323
C15	H31	1.090550
C15	H32	1.089172
C15	H30	1.090308
C16	H33	1.088799
C16	H34	1.086760
C16	H35	1.086655

Total SCF energy

	Value	Units
Total Energy	-1064.59045865	Eh
Nuclear Repulsion	1279.61341134	Eh
Electronic Energy	-2344.20386999	Eh
One Electron Energy	-3995.44188704	Eh
Two Electron Energy	1651.23801705	Eh
Potential Energy	-2125.54053075	Eh
Kinetic Energy	1060.95007210	Eh
Virial Ratio	2.00343125
Dispersion correction	-0.015012331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11015	-8.33641	-0.22626
y	-22.08997	20.90850	-1.18147
z	-0.05036	-0.10361	-0.15397
μ [Debye]			3.08256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.59045865	Eh
Final Single Point Energy	-1064.60547098
Nuclear Repulsion	1279.61341134	Eh
Dispersion correction	-0.015012331	Eh

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