prometryne_CONF8_gas

Title:	prometryne_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402703
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
prometryne_CONF8_gas
S	3.344902	-1.510298	-0.015501
N	-1.481569	-1.983814	-0.216250
N	0.197786	2.282985	-0.216824
N	-0.706191	0.175861	-0.190691
N	1.638814	0.520717	-0.116208
N	0.772334	-1.676374	-0.125474
C	-2.876105	-1.597420	-0.142963
C	-1.087781	2.951507	-0.200839
C	-3.298302	-1.268705	1.285339
C	-3.727352	-2.707882	-0.740108
C	-0.941240	4.321079	-0.847519
C	-1.658022	3.049255	1.210257
C	-0.447228	-1.130387	-0.174948
C	0.370345	0.953144	-0.171853
C	1.752684	-0.792598	-0.094704
C	4.399647	-0.049624	0.035200
H	-2.992231	-0.699045	-0.751814
H	-1.768202	2.348671	-0.804872
H	-1.237920	-2.956171	-0.122848
H	1.037438	2.831085	-0.131306
H	-3.192217	-2.138777	1.935804
H	-4.341273	-0.949971	1.317959
H	-2.689168	-0.462081	1.691272
H	-3.634893	-3.633245	-0.166191
H	-4.780113	-2.427591	-0.731950
H	-3.441891	-2.916493	-1.771113
H	-0.252975	4.956565	-0.284593
H	-0.571696	4.240545	-1.869808
H	-1.902283	4.833325	-0.876702
H	-1.766172	2.058937	1.650724
H	-2.641957	3.520408	1.198630
H	-1.009383	3.643613	1.856363
H	5.423891	-0.416240	0.077029
H	4.199200	0.553565	0.916786
H	4.273386	0.561622	-0.854317

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	C15	1.748292
S1	C16	1.802395
N2	C7	1.448931
N2	H19	1.006761
N2	C13	1.341605
N3	C8	1.449089
N3	C14	1.341744
N3	H20	1.006351
N4	C13	1.331763
N4	C14	1.327951
N5	C15	1.318418
N5	C14	1.341306
N6	C15	1.320262
N6	C13	1.337117
C7	C9	1.525238
C7	C10	1.521292
C7	H17	1.091450
C8	C11	1.521643
C8	C12	1.525097
C8	H18	1.091439
C9	H23	1.089251
C9	H22	1.091075
C9	H21	1.091505
C10	H24	1.092807
C10	H26	1.089944
C10	H25	1.089466
C11	H27	1.092903
C11	H28	1.090011
C11	H29	1.089427
C12	H30	1.089237
C12	H31	1.090985
C12	H32	1.091534
C16	H34	1.086835
C16	H33	1.088684
C16	H35	1.086648

Total SCF energy

	Value	Units
Total Energy	-1064.59468630	Eh
Nuclear Repulsion	1260.98919247	Eh
Electronic Energy	-2325.58387877	Eh
One Electron Energy	-3958.15030020	Eh
Two Electron Energy	1632.56642143	Eh
Potential Energy	-2125.55330478	Eh
Kinetic Energy	1060.95861848	Eh
Virial Ratio	2.00342715
Dispersion correction	-0.013833323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17284	19.30006	-0.87278
y	12.19702	-11.23921	0.95780
z	2.75608	-2.71611	0.03997
μ [Debye]			3.29527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.5946863	Eh
Final Single Point Energy	-1064.60851963
Nuclear Repulsion	1260.98919247	Eh
Dispersion correction	-0.013833323	Eh

Report data

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