piperophos_CONF609_gas

Title:	piperophos_CONF609_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366894
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_CONF609_gas
S	-0.122538	-1.711181	0.125111
S	2.359520	-0.364830	-1.816266
P	1.475816	-0.386267	-0.113749
O	-1.294267	1.054571	-1.989557
O	0.831762	0.985321	0.390895
O	2.357350	-0.832437	1.150340
N	-2.611844	0.546038	-0.225170
C	-3.128207	-0.370677	0.785377
C	-4.659872	-0.372871	0.733789
C	-5.249091	1.029493	0.836895
C	-4.627809	1.941629	-0.213358
C	-3.108117	1.910506	-0.134964
C	-2.583360	-0.045989	2.174040
C	-1.699694	0.241656	-1.181717
C	-1.170178	-1.186151	-1.271587
C	1.184363	2.256788	-0.172439
C	3.520313	-1.655905	1.020059
C	2.501775	2.776258	0.364769
C	3.188954	-3.113605	0.769738
C	2.780466	4.178421	-0.158788
C	4.454632	-3.959206	0.747897
H	-2.795448	-1.377730	0.540227
H	-4.975768	-0.824596	-0.211638
H	-5.043766	-1.013138	1.531556
H	-6.333309	0.987782	0.715696
H	-5.071148	1.441546	1.834581
H	-4.974020	2.969720	-0.086319
H	-4.938616	1.623957	-1.212897
H	-2.772010	2.359636	0.806099
H	-2.665338	2.489405	-0.940058
H	-2.939593	0.910786	2.555355
H	-1.495204	-0.019709	2.157883
H	-2.892617	-0.814016	2.883696
H	-0.585903	-1.254977	-2.188256
H	-1.968720	-1.928224	-1.326477
H	0.361958	2.919721	0.098897
H	1.205573	2.182967	-1.261623
H	4.158456	-1.269269	0.220669
H	4.054241	-1.540230	1.964231
H	3.308309	2.103315	0.062097
H	2.478771	2.777784	1.457043
H	2.664330	-3.210951	-0.183846
H	2.508232	-3.473182	1.545009
H	2.824173	4.194923	-1.248656
H	2.006727	4.882875	0.151241
H	3.732923	4.554005	0.213137
H	4.995582	-3.898134	1.693727
H	5.133978	-3.639929	-0.043768
H	4.219776	-5.008120	0.572523

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	2.089781
S1	C15	1.823176
S2	P3	1.918321
P3	O6	1.604397
P3	O5	1.597099
O4	C14	1.215651
O5	C16	1.434678
O6	C17	1.430928
N7	C12	1.454715
N7	C14	1.356336
N7	C8	1.458836
C8	C9	1.532535
C8	C13	1.526652
C8	H22	1.088569
C9	H24	1.092588
C9	H23	1.094385
C9	C10	1.524610
C10	H26	1.093997
C10	H25	1.091768
C10	C11	1.523488
C11	H27	1.092233
C11	C12	1.522031
C11	H28	1.093890
C12	H30	1.085980
C12	H29	1.095575
C13	H33	1.090466
C13	H32	1.088593
C13	H31	1.089826
C14	C15	1.525482
C15	H34	1.089218
C15	H35	1.091492
C16	H36	1.090621
C16	H37	1.091889
C16	C18	1.514601
C17	C19	1.515701
C17	H39	1.090835
C17	H38	1.093498
C18	H41	1.092517
C18	C20	1.522446
C18	H40	1.093142
C19	H43	1.092576
C19	H42	1.092716
C19	C21	1.522320
C20	H44	1.090869
C20	H46	1.089296
C20	H45	1.091350
C21	H49	1.089098
C21	H48	1.090955
C21	H47	1.091307

Total SCF energy

	Value	Units
Total Energy	-1968.75926125	Eh
Nuclear Repulsion	2448.65240561	Eh
Electronic Energy	-4417.41166686	Eh
One Electron Energy	-7576.86122672	Eh
Two Electron Energy	3159.44955985	Eh
Potential Energy	-3931.58634684	Eh
Kinetic Energy	1962.82708559	Eh
Virial Ratio	2.00302226
Dispersion correction	-0.027102693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95839	6.12539	-0.83300
y	7.16681	-7.40840	-0.24159
z	11.97134	-10.65040	1.32095
μ [Debye]			4.01664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75926125	Eh
Final Single Point Energy	-1968.78636394
Nuclear Repulsion	2448.65240561	Eh
Dispersion correction	-0.027102693	Eh

Report data

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