eptc_CONF48_gas

Title:	eptc_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF48_gas
S	-1.429259	1.130332	0.239981
O	-1.239379	-1.493423	0.199024
N	0.712623	-0.414669	0.598918
C	1.454935	0.828394	0.674792
C	1.427695	-1.679346	0.682872
C	1.918805	1.382221	-0.669256
C	1.831982	-2.274671	-0.661487
C	-0.616834	-0.467290	0.341329
C	2.617279	2.723993	-0.508442
C	2.529757	-3.615912	-0.486554
C	-3.130965	0.577751	-0.060250
C	-4.020397	1.802388	-0.187918
H	2.320350	0.654555	1.318815
H	0.854363	1.579425	1.196392
H	0.806332	-2.395795	1.222139
H	2.316177	-1.511141	1.296506
H	2.592865	0.667665	-1.147379
H	1.056531	1.488602	-1.330691
H	0.940637	-2.398683	-1.278325
H	2.489655	-1.582484	-1.192770
H	3.492834	2.646787	0.138741
H	2.954986	3.111089	-1.469044
H	1.949296	3.468039	-0.071669
H	1.880073	-4.336846	0.012377
H	2.813625	-4.042192	-1.448398
H	3.438721	-3.522470	0.110995
H	-3.154477	-0.021738	-0.968674
H	-3.449738	-0.055458	0.765633
H	-3.717823	2.435963	-1.021450
H	-5.050196	1.491961	-0.364353
H	-4.007323	2.407555	0.718181

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	C11	1.814191
S1	C8	1.795189
O2	C8	1.208620
N3	C5	1.455261
N3	C8	1.355204
N3	C4	1.449824
C4	H13	1.092670
C4	C6	1.525898
C4	H14	1.093984
C5	H16	1.092813
C5	C7	1.524848
C5	H15	1.090963
C6	C9	1.521210
C6	H17	1.092497
C6	H18	1.091938
C7	C10	1.521979
C7	H20	1.092666
C7	H19	1.091038
C9	H23	1.091135
C9	H21	1.091514
C9	H22	1.089333
C10	H26	1.091793
C10	H24	1.091223
C10	H25	1.089697
C11	C12	1.518922
C11	H27	1.088657
C11	H28	1.088417
C12	H31	1.089685
C12	H29	1.089837
C12	H30	1.089945

Total SCF energy

	Value	Units
Total Energy	-882.66062756	Eh
Nuclear Repulsion	859.58087967	Eh
Electronic Energy	-1742.24150723	Eh
One Electron Energy	-2912.91668957	Eh
Two Electron Energy	1170.67518234	Eh
Potential Energy	-1762.33057325	Eh
Kinetic Energy	879.66994569	Eh
Virial Ratio	2.00339978
Dispersion correction	-0.011530377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60819	-8.96004	0.64815
y	0.21591	0.27720	0.49311
z	-3.78750	3.76841	-0.01909
μ [Debye]			2.07062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66062756	Eh
Final Single Point Energy	-882.67215794
Nuclear Repulsion	859.58087967	Eh
Dispersion correction	-0.011530377	Eh

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