pyrazophos_CONF21_gas

Title:	pyrazophos_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397770
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF21_gas
S	3.167934	2.041428	0.481277
P	3.417631	0.163189	0.235949
O	2.384487	-0.799517	1.080009
O	4.783966	-0.470285	0.742469
O	3.343074	-0.438749	-1.228447
O	-5.326098	0.198682	-0.982896
O	-3.751148	0.793493	-2.442830
N	-0.798337	-0.352702	0.064571
N	-2.348505	-1.249560	1.617127
N	0.510788	-0.200199	-0.145534
C	-1.084846	-1.005119	1.257269
C	-3.078116	-0.180464	-0.396571
C	-1.773369	0.051268	-0.747750
C	-3.329864	-0.865233	0.844267
C	1.058194	-0.749040	0.919695
C	0.136217	-1.270254	1.837587
C	-4.700465	-1.203833	1.345600
C	-4.068723	0.318059	-1.383155
C	5.524865	0.084752	1.835937
C	2.933865	0.329368	-2.370442
C	-6.346785	0.666902	-1.871562
C	4.870549	-0.165006	3.176494
C	4.115531	1.010378	-3.019401
C	-7.679720	0.430310	-1.203369
H	-1.482036	0.552822	-1.659548
H	0.329250	-1.762626	2.773421
H	-5.253603	-1.816023	0.634581
H	-4.596002	-1.754494	2.276456
H	-5.296358	-0.311074	1.530178
H	5.669336	1.155041	1.670558
H	6.498236	-0.401220	1.781884
H	2.172100	1.053187	-2.079416
H	2.471238	-0.391397	-3.043392
H	-6.193604	1.727527	-2.081796
H	-6.281629	0.133750	-2.822396
H	3.938974	0.391179	3.278856
H	5.540020	0.165865	3.970903
H	4.663717	-1.223780	3.328501
H	4.546076	1.762036	-2.358487
H	3.792270	1.513479	-3.931221
H	4.890494	0.292820	-3.286957
H	-7.758118	0.971472	-0.260888
H	-8.479307	0.780910	-1.855381
H	-7.849631	-0.628050	-1.008034

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	1.910580
P2	O3	1.645183
P2	O5	1.585037
P2	O4	1.588938
O3	C15	1.336900
O4	C19	1.432714
O5	C20	1.435830
O6	C18	1.324934
O6	C21	1.432047
O7	C18	1.204077
N8	C13	1.331820
N8	C11	1.389339
N8	N10	1.334620
N9	C11	1.336444
N9	C14	1.306937
N10	C15	1.317419
C11	C16	1.377701
C12	C13	1.370909
C12	C14	1.439432
C12	C18	1.484310
C13	H25	1.080651
C14	C17	1.498176
C15	C16	1.401510
C16	H26	1.074931
C17	H28	1.086569
C17	H29	1.089117
C17	H27	1.089168
C19	H31	1.089285
C19	C22	1.512482
C19	H30	1.092584
C20	H32	1.090365
C20	C23	1.510383
C20	H33	1.089214
C21	H35	1.092054
C21	H34	1.092057
C21	C24	1.509693
C22	H38	1.089444
C22	H37	1.090299
C22	H36	1.089794
C23	H39	1.089572
C23	H41	1.089515
C23	H40	1.090424
C24	H42	1.089621
C24	H43	1.089669
C24	H44	1.089565

Total SCF energy

	Value	Units
Total Energy	-1825.68930040	Eh
Nuclear Repulsion	2467.41601113	Eh
Electronic Energy	-4293.10531153	Eh
One Electron Energy	-7411.09764272	Eh
Two Electron Energy	3117.99233120	Eh
Potential Energy	-3645.45420232	Eh
Kinetic Energy	1819.76490193	Eh
Virial Ratio	2.00325558
Dispersion correction	-0.020021421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.40825	11.23102	-1.17723
y	1.58894	-1.90293	-0.31399
z	-3.13314	3.04518	-0.08797
μ [Debye]			3.10495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6893004	Eh
Final Single Point Energy	-1825.70932182
Nuclear Repulsion	2467.41601113	Eh
Dispersion correction	-0.020021421	Eh

Report data

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