eptc_CONF13_octanol

Title:	eptc_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368179
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_CONF13_octanol
S	-1.644785	-0.592229	0.636206
O	-0.762638	0.977340	-1.282788
N	0.853191	-0.158803	-0.166864
C	1.928894	0.509602	-0.893502
C	1.237541	-1.121022	0.856177
C	2.565150	1.651645	-0.108839
C	1.118228	-2.580490	0.429532
C	-0.420861	0.191838	-0.416388
C	1.604903	2.764785	0.279782
C	1.969641	-2.951982	-0.774185
C	-3.148954	0.247913	0.067880
C	-3.317235	1.646947	0.624630
H	1.543943	0.872113	-1.845422
H	2.689250	-0.236252	-1.130103
H	0.662245	-0.946776	1.769018
H	2.273214	-0.906191	1.124546
H	3.049574	1.254931	0.788394
H	3.370193	2.056645	-0.728256
H	1.411288	-3.189817	1.288775
H	0.072442	-2.825139	0.228302
H	1.125069	3.209891	-0.593225
H	0.818905	2.410938	0.949720
H	2.134362	3.561608	0.804254
H	1.670308	-2.406273	-1.670457
H	3.028531	-2.751778	-0.598307
H	1.871985	-4.014893	-1.000038
H	-3.167854	0.237230	-1.021523
H	-3.959596	-0.400287	0.404745
H	-4.251691	2.079395	0.261419
H	-3.355781	1.639341	1.713744
H	-2.506826	2.306302	0.317288

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	1.794632
S1	C11	1.814210
O2	C8	1.218390
N3	C8	1.344775
N3	C4	1.460104
N3	C5	1.456092
C4	H14	1.091063
C4	C6	1.524723
C4	H13	1.088923
C5	H16	1.091235
C5	H15	1.092980
C5	C7	1.525224
C6	H17	1.094110
C6	C9	1.520586
C6	H18	1.093525
C7	H20	1.092710
C7	H19	1.093372
C7	C10	1.520475
C9	H21	1.091101
C9	H23	1.091020
C9	H22	1.091704
C10	H25	1.091908
C10	H26	1.091021
C10	H24	1.091193
C11	H27	1.089619
C11	C12	1.515119
C11	H28	1.091229
C12	H31	1.089023
C12	H30	1.089822
C12	H29	1.091852

Solvation input


CPCM Dielectric	-0.01547887Eh
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	-882.67486053	Eh
Nuclear Repulsion	885.48214336	Eh
Electronic Energy	-1768.15700390	Eh
One Electron Energy	-2965.12478813	Eh
Two Electron Energy	1196.96778423	Eh
Potential Energy	-1762.31413975	Eh
Kinetic Energy	879.63927922	Eh
Virial Ratio	2.00345094
Dispersion correction	-0.013181059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17975	-7.28760	0.89215
y	1.79459	-2.44531	-0.65072
z	1.01633	-0.20255	0.81378
μ [Debye]			3.48661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67486053	Eh
Final Single Point Energy	-882.68804159
CPCM Dielectric	-0.01547887	Eh
Nuclear Repulsion	885.48214336	Eh
Dispersion correction	-0.013181059	Eh

Report data

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