Isofenphos_CONF136_octanol

Title:	Isofenphos_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382917
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_CONF136_octanol
S	2.420625	2.144418	0.477503
P	1.381639	0.650521	-0.163613
O	-0.051604	1.017259	-0.872233
O	1.922145	-0.078789	-1.482770
O	-1.329750	-1.457641	-0.711414
O	-3.404868	-1.028478	-1.424219
N	1.097653	-0.500736	0.967836
C	1.297101	-0.395279	2.412389
C	0.040900	0.093702	3.118269
C	1.750750	-1.747329	2.941407
C	-1.150214	1.423210	-0.170090
C	-2.289575	0.616763	-0.148997
C	3.323092	-0.224937	-1.754637
C	-1.299372	-2.768199	-1.333437
C	-1.165428	2.679308	0.421416
C	-3.435099	1.093835	0.487825
C	-2.401324	-0.697444	-0.841154
C	-2.305326	3.122652	1.071326
C	-3.440952	2.326289	1.115873
C	-0.442538	-3.648223	-0.449756
C	-0.754675	-2.640268	-2.740289
C	3.996249	-1.241706	-0.864429
H	2.097683	0.328336	2.571865
H	0.490708	-1.260466	0.684163
H	-0.796604	-0.586052	2.945973
H	-0.249412	1.084499	2.765867
H	0.201918	0.157706	4.195615
H	0.994097	-2.516008	2.765041
H	2.676916	-2.069260	2.463945
H	1.925733	-1.698934	4.016543
H	3.373285	-0.533554	-2.798193
H	3.813416	0.748072	-1.672887
H	-2.314556	-3.167821	-1.359404
H	-0.290570	3.312030	0.354866
H	-4.327280	0.481542	0.501322
H	-2.306872	4.101641	1.532305
H	-4.333330	2.672412	1.619561
H	-0.845596	-3.715438	0.561700
H	-0.421448	-4.657984	-0.860809
H	0.589202	-3.294456	-0.395647
H	-0.710173	-3.625511	-3.205511
H	0.253854	-2.223789	-2.735649
H	-1.387407	-2.009720	-3.365596
H	5.016627	-1.398582	-1.216766
H	3.483051	-2.203579	-0.892134
H	4.054546	-0.907025	0.171696

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	1.929313
P2	O3	1.640373
P2	N7	1.638968
P2	O4	1.601317
O3	C11	1.365557
O4	C13	1.434546
O5	C14	1.450999
O5	C17	1.320228
O6	C17	1.206917
N7	C8	1.462065
N7	H24	1.012937
C8	H23	1.090863
C8	C9	1.521647
C8	C10	1.521084
C9	H27	1.091191
C9	H25	1.092321
C9	H26	1.090939
C10	H30	1.090357
C10	H29	1.090593
C10	H28	1.092930
C11	C15	1.388486
C11	C12	1.396046
C12	C16	1.394763
C12	C17	1.489533
C13	H31	1.089391
C13	H32	1.092633
C13	C22	1.509778
C14	C20	1.513109
C14	C21	1.514032
C14	H33	1.091316
C15	H34	1.081731
C15	C18	1.385029
C16	H35	1.082161
C16	C19	1.383265
C18	H36	1.082092
C18	C19	1.387741
C19	H37	1.081592
C20	H38	1.090879
C20	H39	1.090425
C20	H40	1.092047
C21	H43	1.090390
C21	H41	1.090466
C21	H42	1.091149
C22	H46	1.090397
C22	H45	1.090568
C22	H44	1.090836

Solvation input


CPCM Dielectric	-0.02593897Eh
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	-1681.50932110	Eh
Nuclear Repulsion	2403.95214646	Eh
Electronic Energy	-4085.46146756	Eh
One Electron Energy	-7088.51700232	Eh
Two Electron Energy	3003.05553476	Eh
Potential Energy	-3357.35476944	Eh
Kinetic Energy	1675.84544835	Eh
Virial Ratio	2.00337971
Dispersion correction	-0.028235802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86601	-8.38417	0.48184
y	-22.84744	20.93808	-1.90936
z	8.19119	-7.16572	1.02547
μ [Debye]			5.64337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.5093211	Eh
Final Single Point Energy	-1681.5375569
CPCM Dielectric	-0.02593897	Eh
Nuclear Repulsion	2403.95214646	Eh
Dispersion correction	-0.028235802	Eh

Report data

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