piperophos_CONF438_water

Title:	piperophos_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366692
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_CONF438_water
S	0.057948	-1.670855	0.054292
S	2.147840	-0.320881	-2.303402
P	1.524619	-0.289680	-0.481455
O	-1.486304	0.860532	-2.084435
O	0.858430	1.071801	0.022585
O	2.611033	-0.581755	0.657638
N	-2.548874	0.456609	-0.130739
C	-2.932829	-0.411793	0.986117
C	-4.458905	-0.437927	1.106084
C	-5.063913	0.957420	1.198238
C	-4.586134	1.819262	0.037400
C	-3.068369	1.818725	-0.051999
C	-2.249298	0.009563	2.282982
C	-1.768326	0.097643	-1.160779
C	-1.203502	-1.312949	-1.211950
C	1.190900	2.360756	-0.532463
C	3.800269	-1.365151	0.426071
C	2.518140	2.879327	-0.027908
C	3.524698	-2.851803	0.401710
C	2.598401	2.998069	1.486037
C	2.952130	-3.395028	1.701268
H	-2.614081	-1.426847	0.761694
H	-4.868763	-0.954530	0.233406
H	-4.728004	-1.035949	1.979244
H	-6.153381	0.889770	1.199592
H	-4.782451	1.429438	2.143778
H	-4.928506	2.849369	0.152758
H	-5.004548	1.448158	-0.902565
H	-2.642421	2.310538	0.827450
H	-2.733487	2.380301	-0.918077
H	-2.593338	0.976357	2.649996
H	-1.168565	0.063080	2.154027
H	-2.456664	-0.727433	3.059270
H	-0.760359	-1.462571	-2.195270
H	-1.969248	-2.078624	-1.081202
H	0.371459	3.010354	-0.223717
H	1.181625	2.300130	-1.622378
H	4.271089	-1.039117	-0.503035
H	4.465385	-1.107488	1.249633
H	2.660174	3.861830	-0.484876
H	3.330080	2.251820	-0.406590
H	4.480396	-3.337328	0.189922
H	2.871025	-3.096434	-0.440122
H	1.785248	3.610970	1.878712
H	2.548001	2.025741	1.976262
H	3.536355	3.463503	1.787539
H	1.986348	-2.951529	1.946213
H	3.624484	-3.202765	2.539047
H	2.804301	-4.473110	1.638480

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	2.084657
S1	C15	1.822833
S2	P3	1.925842
P3	O5	1.597340
P3	O6	1.600980
O4	C14	1.230722
O5	C16	1.442227
O6	C17	1.442780
N7	C12	1.459944
N7	C8	1.465916
N7	C14	1.341303
C8	C9	1.531007
C8	C13	1.525324
C8	H22	1.087336
C9	H24	1.091995
C9	H23	1.093814
C9	C10	1.523654
C10	H26	1.093649
C10	H25	1.091567
C10	C11	1.522691
C11	H27	1.091626
C11	C12	1.520396
C11	H28	1.093765
C12	H30	1.085175
C12	H29	1.093957
C13	H33	1.090315
C13	H32	1.089714
C13	H31	1.089841
C14	C15	1.520334
C15	H34	1.088890
C15	H35	1.090743
C16	C18	1.511641
C16	H36	1.090314
C16	H37	1.091639
C17	H38	1.091425
C17	C19	1.512173
C17	H39	1.089506
C18	C20	1.520714
C18	H40	1.092843
C18	H41	1.093806
C19	H43	1.093533
C19	H42	1.092679
C19	C21	1.520453
C20	H45	1.090084
C20	H46	1.089628
C20	H44	1.091357
C21	H48	1.091283
C21	H47	1.090607
C21	H49	1.089980

Solvation input


CPCM Dielectric	-0.03643974Eh
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	-1968.77450137	Eh
Nuclear Repulsion	2484.15661893	Eh
Electronic Energy	-4452.93112029	Eh
One Electron Energy	-7648.93666089	Eh
Two Electron Energy	3196.00554060	Eh
Potential Energy	-3931.57291445	Eh
Kinetic Energy	1962.79841309	Eh
Virial Ratio	2.00304468
Dispersion correction	-0.028468450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.53352	7.56030	-0.97322
y	6.00233	-6.45355	-0.45121
z	19.69930	-17.19888	2.50042
μ [Debye]			6.91577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77450137	Eh
Final Single Point Energy	-1968.80296982
CPCM Dielectric	-0.03643974	Eh
Nuclear Repulsion	2484.15661893	Eh
Dispersion correction	-0.028468450	Eh

Report data

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