piperophos_CONF1521_water

Title:	piperophos_CONF1521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366754
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1521_water
S	0.662600	-0.309993	2.390312
S	0.013616	-2.581251	-0.097340
P	1.108236	-1.121477	0.519356
O	-0.824567	2.203564	1.540569
O	1.060833	0.074426	-0.544963
O	2.644929	-1.421561	0.843047
N	-2.317470	1.041225	0.301556
C	-3.133593	-0.152852	0.036941
C	-3.247480	-0.395420	-1.467748
C	-3.713966	0.828319	-2.238570
C	-2.788629	1.994118	-1.932084
C	-2.706117	2.244598	-0.436744
C	-4.484186	-0.057091	0.733949
C	-1.415259	1.154505	1.290063
C	-1.121217	-0.046642	2.174925
C	1.868263	1.265430	-0.428730
C	3.436273	-2.352396	0.074419
C	1.364687	2.281529	-1.428108
C	3.822790	-1.812918	-1.285567
C	2.189604	3.557457	-1.359704
C	4.764155	-2.776856	-1.991651
H	-2.611946	-1.019113	0.433397
H	-2.267312	-0.705804	-1.841699
H	-3.922452	-1.239632	-1.622191
H	-3.723966	0.614642	-3.308901
H	-4.740423	1.087556	-1.962269
H	-3.136253	2.910830	-2.412287
H	-1.788092	1.788843	-2.324447
H	-3.676328	2.591649	-0.066934
H	-1.990364	3.033403	-0.228264
H	-5.053090	-0.972239	0.567718
H	-5.086551	0.777093	0.373394
H	-4.354133	0.063297	1.810684
H	-1.576877	-0.990022	1.893616
H	-1.491252	0.192630	3.174804
H	2.910764	1.011273	-0.631836
H	1.806987	1.660018	0.588725
H	4.321472	-2.531026	0.683994
H	2.893516	-3.296308	-0.016989
H	0.315227	2.509790	-1.227733
H	1.416100	1.860387	-2.434842
H	4.305144	-0.839785	-1.167826
H	2.930799	-1.659615	-1.898305
H	2.125636	4.021378	-0.374347
H	3.242917	3.365290	-1.569240
H	1.836772	4.285782	-2.089268
H	5.676650	-2.937354	-1.415467
H	5.054338	-2.387692	-2.967007
H	4.295332	-3.749023	-2.150519

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	P3	2.087480
S1	C15	1.815970
S2	P3	1.925992
P3	O6	1.598828
P3	O5	1.601626
O4	C14	1.229713
O5	C16	1.443587
O6	C17	1.443422
N7	C12	1.464322
N7	C14	1.343117
N7	C8	1.470339
C8	H22	1.086140
C8	C9	1.528365
C8	C13	1.522856
C9	H24	1.091849
C9	H23	1.094032
C9	C10	1.519642
C10	H26	1.094148
C10	C11	1.519628
C10	H25	1.091497
C11	C12	1.518417
C11	H27	1.091695
C11	H28	1.094148
C12	H30	1.085348
C12	H29	1.094766
C13	H32	1.090278
C13	H31	1.090312
C13	H33	1.091222
C14	C15	1.520591
C15	H34	1.084770
C15	H35	1.092673
C16	H36	1.092088
C16	H37	1.093009
C16	C18	1.511556
C17	H39	1.092662
C17	H38	1.089526
C17	C19	1.513273
C18	H40	1.092529
C18	H41	1.092482
C18	C20	1.520907
C19	H42	1.092482
C19	C21	1.521151
C19	H43	1.092976
C20	H46	1.089592
C20	H45	1.091010
C20	H44	1.090983
C21	H48	1.089483
C21	H47	1.091052
C21	H49	1.090937

Solvation input


CPCM Dielectric	-0.03403704Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77630074	Eh
Nuclear Repulsion	2473.73105730	Eh
Electronic Energy	-4442.50735804	Eh
One Electron Energy	-7627.66954703	Eh
Two Electron Energy	3185.16218899	Eh
Potential Energy	-3931.54872366	Eh
Kinetic Energy	1962.77242292	Eh
Virial Ratio	2.00305888
Dispersion correction	-0.028858037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50646	3.10593	-0.40053
y	11.45747	-11.44354	0.01393
z	-21.43497	20.26580	-1.16917
μ [Debye]			3.14154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77630074	Eh
Final Single Point Energy	-1968.80515878
CPCM Dielectric	-0.03403704	Eh
Nuclear Repulsion	2473.7310573	Eh
Dispersion correction	-0.028858037	Eh

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