vernolate_CONF1_octanol

Title:	vernolate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365620
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF1_octanol
S	-0.885033	-1.284264	-0.138482
O	-0.794331	0.986254	1.194986
N	1.169053	0.351101	0.252046
C	1.950840	-0.625173	-0.488731
C	1.887881	1.517900	0.750622
C	2.526019	-1.730253	0.388486
C	2.104004	2.589997	-0.311448
C	-0.136526	0.201747	0.534445
C	3.347542	-2.717389	-0.424233
C	0.819441	3.144071	-0.906449
C	-2.616534	-1.010002	0.318521
C	-3.353308	-0.054862	-0.606067
C	-4.803015	0.122806	-0.178715
H	2.763505	-0.087439	-0.980865
H	1.353358	-1.048220	-1.299725
H	2.853604	1.177836	1.131514
H	1.347754	1.933824	1.599185
H	3.147234	-1.283070	1.169353
H	1.713640	-2.254357	0.897253
H	2.673781	3.397503	0.156248
H	2.740604	2.197842	-1.109796
H	3.758571	-3.503598	0.209566
H	2.741963	-3.199363	-1.194204
H	4.185534	-2.226180	-0.922735
H	1.038004	3.939955	-1.619690
H	0.256540	2.378420	-1.442974
H	0.166343	3.561776	-0.138599
H	-2.661606	-0.684949	1.358029
H	-3.066331	-2.004265	0.277141
H	-2.851021	0.914044	-0.615184
H	-3.311971	-0.438829	-1.627922
H	-4.873608	0.537045	0.828607
H	-5.327733	0.802826	-0.850909
H	-5.341720	-0.826638	-0.185187

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	C8	1.794804
S1	C11	1.811675
O2	C8	1.218390
N3	C4	1.453634
N3	C5	1.458325
N3	C8	1.344095
C4	H14	1.091686
C4	H15	1.092550
C4	C6	1.523661
C5	H16	1.092402
C5	H17	1.088480
C5	C7	1.524498
C6	H18	1.093450
C6	H19	1.092469
C6	C9	1.519819
C7	H20	1.093367
C7	H21	1.093803
C7	C10	1.520239
C9	H22	1.090308
C9	H24	1.091797
C9	H23	1.091733
C10	H25	1.090832
C10	H26	1.091301
C10	H27	1.091150
C11	H28	1.090077
C11	H29	1.092057
C11	C12	1.519866
C12	H31	1.092395
C12	C13	1.521790
C12	H30	1.091400
C13	H34	1.091645
C13	H32	1.091455
C13	H33	1.090688

Solvation input


CPCM Dielectric	-0.01599441Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.99529257	Eh
Nuclear Repulsion	976.66857113	Eh
Electronic Energy	-1898.66386371	Eh
One Electron Energy	-3199.35460815	Eh
Two Electron Energy	1300.69074445	Eh
Potential Energy	-1840.74895179	Eh
Kinetic Energy	918.75365922	Eh
Virial Ratio	2.00352829
Dispersion correction	-0.013804062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.18429	-2.06242	1.12187
y	3.12361	-3.54239	-0.41878
z	-4.33169	3.66708	-0.66460
μ [Debye]			3.48113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99529257	Eh
Final Single Point Energy	-922.00909663
CPCM Dielectric	-0.01599441	Eh
Nuclear Repulsion	976.66857113	Eh
Dispersion correction	-0.013804062	Eh

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