Isofenphos_CONF101_octanol

Title:	Isofenphos_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382923
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF101_octanol
S	2.368083	2.624466	0.424540
P	1.564000	1.049977	-0.350525
O	0.022375	1.248255	-0.881325
O	2.102331	0.616403	-1.794884
O	-2.832534	-1.647688	-1.016182
O	-0.614051	-1.438077	-1.140362
N	1.583568	-0.267760	0.616508
C	1.950846	-0.344351	2.028241
C	0.720181	-0.319991	2.922032
C	2.789815	-1.592321	2.256966
C	-1.024362	1.269044	-0.004525
C	-1.901160	0.182456	0.063452
C	3.491587	0.737356	-2.145240
C	-2.826043	-2.925970	-1.699217
C	-1.250047	2.408761	0.753881
C	-2.996215	0.264723	0.925867
C	-1.689879	-1.040173	-0.757124
C	-2.335527	2.463072	1.612391
C	-3.205439	1.386546	1.707622
C	-4.184994	-3.057600	-2.349894
C	-2.542419	-4.032952	-0.703874
C	4.392431	-0.199873	-1.376782
H	2.562010	0.532539	2.246209
H	1.138764	-1.098995	0.239892
H	0.064649	-1.168362	2.713086
H	0.146841	0.596949	2.777825
H	1.006832	-0.371770	3.973940
H	3.098147	-1.661423	3.300736
H	2.225257	-2.497209	2.019435
H	3.689513	-1.583633	1.640474
H	3.526350	0.513262	-3.210446
H	3.808116	1.774158	-2.011636
H	-2.053204	-2.908604	-2.470350
H	-0.579469	3.252448	0.661654
H	-3.686663	-0.564019	1.000555
H	-2.501444	3.353009	2.205099
H	-4.052725	1.425132	2.378785
H	-4.236074	-3.998921	-2.897237
H	-4.987674	-3.057428	-1.610371
H	-4.368573	-2.251721	-3.061347
H	-1.563586	-3.925699	-0.236111
H	-2.555824	-4.995851	-1.215602
H	-3.300251	-4.060281	0.080851
H	4.057574	-1.235093	-1.452492
H	4.466747	0.069147	-0.322477
H	5.397055	-0.142689	-1.798707

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	1.930360
P2	O3	1.642459
P2	O4	1.601237
P2	N7	1.634615
O3	C11	1.365602
O4	C13	1.437850
O5	C14	1.449339
O5	C17	1.319790
O6	C17	1.209382
N7	C8	1.460736
N7	H24	1.015205
C8	C10	1.521057
C8	C9	1.521181
C8	H23	1.090856
C9	H27	1.091495
C9	H25	1.092298
C9	H26	1.091006
C10	H28	1.090550
C10	H29	1.092689
C10	H30	1.090685
C11	C15	1.387468
C11	C12	1.397880
C12	C16	1.396307
C12	C17	1.487550
C13	C22	1.510115
C13	H31	1.089078
C13	H32	1.092245
C14	C20	1.512433
C14	H33	1.091892
C14	C21	1.515440
C15	H34	1.081660
C15	C18	1.385011
C16	C19	1.383258
C16	H35	1.081254
C18	C19	1.387344
C18	H36	1.082044
C19	H37	1.081592
C20	H39	1.091416
C20	H40	1.090554
C20	H38	1.090082
C21	H42	1.090514
C21	H41	1.090147
C21	H43	1.091261
C22	H46	1.091128
C22	H45	1.090621
C22	H44	1.090661

Solvation input


CPCM Dielectric	-0.02495065Eh
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	-1681.51057900	Eh
Nuclear Repulsion	2345.55244628	Eh
Electronic Energy	-4027.06302528	Eh
One Electron Energy	-6972.96418190	Eh
Two Electron Energy	2945.90115662	Eh
Potential Energy	-3357.35799761	Eh
Kinetic Energy	1675.84741861	Eh
Virial Ratio	2.00337928
Dispersion correction	-0.025573775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20841	-1.02047	-1.22888
y	-24.27640	22.15562	-2.12078
z	6.26412	-5.56682	0.69730
μ [Debye]			6.47738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.510579	Eh
Final Single Point Energy	-1681.53615277
CPCM Dielectric	-0.02495065	Eh
Nuclear Repulsion	2345.55244628	Eh
Dispersion correction	-0.025573775	Eh

Report data

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