pyrazophos_CONF18_gas

Title:	pyrazophos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397774
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_CONF18_gas
S	3.050958	0.103078	-2.110888
P	3.233482	-0.178571	-0.231405
O	2.297833	-1.350475	0.425791
O	3.015798	1.080318	0.718565
O	4.597675	-0.788266	0.310077
O	-4.114332	1.773518	-0.361010
O	-5.614684	0.136300	-0.110465
N	-0.980050	-0.604522	0.181187
N	-2.339241	-2.523597	0.469474
N	0.296322	-0.213378	0.159186
C	-1.125981	-1.964721	0.417915
C	-3.293964	-0.366297	0.053370
C	-2.040399	0.184097	0.002053
C	-3.400442	-1.782814	0.295404
C	0.963416	-1.329562	0.373998
C	0.153631	-2.459476	0.546644
C	-4.711106	-2.501331	0.360017
C	-4.472428	0.507773	-0.139967
C	2.302624	2.265584	0.341707
C	5.837005	-0.576300	-0.372737
C	-5.150218	2.739967	-0.565737
C	1.508625	2.749874	1.530912
C	6.350094	0.838638	-0.224187
C	-5.734280	3.241215	0.737276
H	-1.835188	1.228620	-0.176917
H	0.453787	-3.475426	0.728947
H	-4.515585	-3.556159	0.533109
H	-5.342555	-2.119097	1.160825
H	-5.279180	-2.388942	-0.561993
H	1.649911	2.063452	-0.507412
H	3.037920	3.010330	0.029890
H	5.722049	-0.836140	-1.427449
H	6.526134	-1.289231	0.077812
H	-4.662747	3.550952	-1.105600
H	-5.928978	2.326402	-1.207925
H	0.764031	2.011349	1.823545
H	0.991541	3.674514	1.272089
H	2.150254	2.955036	2.387427
H	6.419340	1.129316	0.823142
H	5.710768	1.551997	-0.744256
H	7.345570	0.910925	-0.662812
H	-6.452035	4.035247	0.528627
H	-6.259575	2.453728	1.274086
H	-4.962623	3.653979	1.386124

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	1.909214
P2	O3	1.637286
P2	O5	1.589325
P2	O4	1.592052
O3	C15	1.335585
O4	C19	1.433700
O5	C20	1.430770
O6	C18	1.333868
O6	C21	1.431432
O7	C18	1.201504
N8	N10	1.335142
N8	C13	1.333547
N8	C11	1.388336
N9	C11	1.336787
N9	C14	1.305836
N10	C15	1.317963
C11	C16	1.377955
C12	C13	1.370034
C12	C14	1.440985
C12	C18	1.479917
C13	H25	1.079430
C14	C17	1.496089
C15	C16	1.400808
C16	H26	1.074934
C17	H28	1.089093
C17	H27	1.086670
C17	H29	1.088780
C19	H30	1.089906
C19	H31	1.092033
C19	C22	1.509695
C20	H33	1.089111
C20	H32	1.092314
C20	C23	1.512408
C21	H34	1.089393
C21	H35	1.090829
C21	C24	1.513348
C22	H38	1.089678
C22	H37	1.090561
C22	H36	1.088795
C23	H41	1.090225
C23	H39	1.089122
C23	H40	1.089996
C24	H44	1.089418
C24	H42	1.090501
C24	H43	1.088226

Total SCF energy

	Value	Units
Total Energy	-1825.68959877	Eh
Nuclear Repulsion	2487.07243876	Eh
Electronic Energy	-4312.76203753	Eh
One Electron Energy	-7450.16951233	Eh
Two Electron Energy	3137.40747480	Eh
Potential Energy	-3645.46054645	Eh
Kinetic Energy	1819.77094768	Eh
Virial Ratio	2.00325242
Dispersion correction	-0.020383540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18891	6.99195	-0.19696
y	19.54712	-18.05250	1.49462
z	5.65544	-5.25231	0.40313
μ [Debye]			3.96652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68959877	Eh
Final Single Point Energy	-1825.70998231
Nuclear Repulsion	2487.07243876	Eh
Dispersion correction	-0.020383540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License