EPN_CONF63_octanol

Title:	EPN_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384335
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF63_octanol
S	3.000206	2.143745	-1.192279
P	1.686362	1.114020	-0.240930
O	0.220277	1.314608	-0.960303
O	1.438191	1.483306	1.295597
O	-5.053881	-1.099211	1.302441
O	-4.538905	-2.610030	-0.110773
N	-4.328036	-1.562495	0.453761
C	1.920806	-0.664131	-0.173254
C	-0.888092	0.599187	-0.595661
C	2.664332	-1.274123	-1.180195
C	1.335101	-1.439445	0.828107
C	1.748673	2.775776	1.855937
C	2.823021	-2.651314	-1.187066
C	1.498367	-2.815772	0.813882
C	-1.734990	1.092788	0.387101
C	-1.169080	-0.597003	-1.243946
C	2.240308	-3.421704	-0.191068
C	-3.139058	-0.814094	0.086522
C	-2.871572	0.384651	0.729845
C	-2.301342	-1.311728	-0.901411
C	0.720636	3.826391	1.522205
H	3.125672	-0.675537	-1.955450
H	0.750865	-0.986801	1.618295
H	1.796739	2.606785	2.930643
H	2.741181	3.081573	1.520048
H	3.405485	-3.120828	-1.968551
H	1.044784	-3.416097	1.591334
H	-1.523452	2.034414	0.873023
H	-0.508906	-0.967574	-2.016718
H	2.366640	-4.496651	-0.195914
H	-3.527906	0.772657	1.495155
H	-2.515036	-2.242558	-1.406293
H	-0.270494	3.556745	1.886479
H	1.005422	4.759995	2.010498
H	0.661124	4.022023	0.450759

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	P2	1.921350
P2	C8	1.794816
P2	O4	1.599649
P2	O3	1.645338
O3	C9	1.368676
O4	C12	1.442518
O5	N7	1.209025
O6	N7	1.208509
N7	C18	1.452115
C8	C11	1.395309
C8	C10	1.392426
C9	C15	1.388056
C9	C16	1.389280
C10	H22	1.082663
C10	C13	1.386320
C11	H23	1.081950
C11	C14	1.386050
C12	H25	1.091515
C12	H24	1.088973
C12	C21	1.507325
C13	C17	1.387468
C13	H26	1.081863
C14	C17	1.388364
C14	H27	1.081924
C15	C19	1.382299
C15	H28	1.080522
C16	H29	1.081818
C16	C20	1.382092
C17	H30	1.082356
C18	C19	1.386507
C18	C20	1.387595
C19	H31	1.080288
C20	H32	1.080285
C21	H33	1.089836
C21	H35	1.090784
C21	H34	1.091398

Solvation input


CPCM Dielectric	-0.02585404Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.21723527	Eh
Nuclear Repulsion	1994.80196622	Eh
Electronic Energy	-3632.01920150	Eh
One Electron Energy	-6210.72655059	Eh
Two Electron Energy	2578.70734909	Eh
Potential Energy	-3269.31176405	Eh
Kinetic Energy	1632.09452878	Eh
Virial Ratio	2.00313873
Dispersion correction	-0.019004429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14913	-5.17597	0.97317
y	3.69813	-3.81966	-0.12153
z	6.64748	-5.78129	0.86619
μ [Debye]			3.32589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.21723527	Eh
Final Single Point Energy	-1637.2362397
CPCM Dielectric	-0.02585404	Eh
Nuclear Repulsion	1994.80196622	Eh
Dispersion correction	-0.019004429	Eh

Report data

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