piperophos_CONF1803_water

Title:	piperophos_CONF1803_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366705
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_CONF1803_water
S	-0.253888	-1.913190	-0.445414
S	1.714896	-1.131034	-2.922816
P	1.195485	-0.599873	-1.146710
O	-0.023707	0.697977	2.113614
O	0.491945	0.820199	-0.987005
O	2.360756	-0.485885	-0.055118
N	-2.068765	0.435438	1.185882
C	-3.131471	-0.397742	0.611965
C	-3.572935	0.182425	-0.731603
C	-3.963241	1.650294	-0.632848
C	-2.824835	2.446806	-0.013113
C	-2.395965	1.852735	1.320121
C	-4.281380	-0.576214	1.596662
C	-0.864766	-0.013966	1.563103
C	-0.503913	-1.466678	1.311452
C	0.967157	2.006084	-1.668938
C	3.417194	-1.462461	0.069155
C	1.117185	3.144466	-0.687908
C	3.187468	-2.375971	1.251700
C	2.230536	2.954026	0.329345
C	3.174739	-1.657427	2.592603
H	-2.729074	-1.386857	0.412912
H	-2.747383	0.074506	-1.441600
H	-4.400635	-0.418471	-1.113839
H	-4.203950	2.039294	-1.623837
H	-4.866602	1.763300	-0.026786
H	-3.116889	3.486212	0.149213
H	-1.970081	2.459792	-0.695388
H	-3.197611	1.967460	2.055190
H	-1.532471	2.381129	1.713040
H	-4.785132	0.358585	1.841828
H	-3.927468	-1.022424	2.526664
H	-5.026190	-1.247993	1.169216
H	-1.272996	-2.158353	1.659971
H	0.400357	-1.695098	1.869251
H	0.228281	2.243803	-2.434109
H	1.915993	1.803724	-2.171437
H	3.506125	-2.033236	-0.857839
H	4.335193	-0.887676	0.194256
H	0.164284	3.323996	-0.182713
H	1.315977	4.036593	-1.287346
H	3.995967	-3.111188	1.237387
H	2.264183	-2.943001	1.105483
H	2.353884	3.853292	0.932951
H	2.026314	2.133072	1.014305
H	3.184918	2.753898	-0.160593
H	2.994028	-2.359709	3.406285
H	2.398864	-0.892738	2.645389
H	4.131667	-1.169146	2.784804

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	C15	1.829881
S1	P3	2.077811
S2	P3	1.925220
P3	O5	1.592821
P3	O6	1.600757
O4	C14	1.231790
O5	C16	1.448165
O6	C17	1.444024
N7	C12	1.460757
N7	C14	1.339356
N7	C8	1.467281
C8	C9	1.528613
C8	H22	1.086229
C8	C13	1.524392
C9	H23	1.094202
C9	H24	1.091910
C9	C10	1.522081
C10	C11	1.521339
C10	H25	1.091477
C10	H26	1.093683
C11	H27	1.091792
C11	H28	1.093742
C11	C12	1.521303
C12	H29	1.093675
C12	H30	1.085913
C13	H31	1.089826
C13	H33	1.090293
C13	H32	1.090532
C14	C15	1.517865
C15	H34	1.091498
C15	H35	1.086747
C16	C18	1.510246
C16	H37	1.092586
C16	H36	1.089924
C17	C19	1.511849
C17	H38	1.092250
C17	H39	1.090298
C18	H40	1.093377
C18	C20	1.520073
C18	H41	1.093039
C19	C21	1.521344
C19	H43	1.093324
C19	H42	1.092895
C20	H44	1.090062
C20	H45	1.088505
C20	H46	1.091300
C21	H47	1.089924
C21	H49	1.091362
C21	H48	1.090650

Solvation input


CPCM Dielectric	-0.03817076Eh
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	-1968.77543544	Eh
Nuclear Repulsion	2527.49136914	Eh
Electronic Energy	-4496.26680458	Eh
One Electron Energy	-7735.51028553	Eh
Two Electron Energy	3239.24348096	Eh
Potential Energy	-3931.55152928	Eh
Kinetic Energy	1962.77609384	Eh
Virial Ratio	2.00305656
Dispersion correction	-0.031332539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.26273	7.60627	-1.65646
y	13.49902	-13.44139	0.05763
z	15.81045	-14.97951	0.83094
μ [Debye]			4.71272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77543544	Eh
Final Single Point Energy	-1968.80676798
CPCM Dielectric	-0.03817076	Eh
Nuclear Repulsion	2527.49136914	Eh
Dispersion correction	-0.031332539	Eh

Report data

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