pyrazophos_CONF29_gas

Title:	pyrazophos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397746
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_CONF29_gas
S	2.650008	1.930797	1.440463
P	3.052932	0.310611	0.512775
O	2.187771	-1.020919	0.909838
O	4.459928	-0.370262	0.793964
O	2.980669	0.344250	-1.077483
O	-4.322131	1.082528	-1.275077
O	-5.693145	-0.604565	-0.777503
N	-1.079710	-0.732128	0.133905
N	-2.324523	-2.590348	0.920741
N	0.162177	-0.240027	0.089062
C	-1.156454	-1.952689	0.791895
C	-3.379212	-0.777470	-0.236292
C	-2.169410	-0.146744	-0.363899
C	-3.409781	-2.053408	0.432350
C	0.871737	-1.146169	0.729830
C	0.128370	-2.239056	1.195704
C	-4.665814	-2.844049	0.619064
C	-4.591522	-0.124780	-0.777903
C	5.592363	0.371163	1.257203
C	2.276317	1.348947	-1.820963
C	-5.415608	1.823037	-1.825021
C	6.237858	1.190359	0.162316
C	3.219121	2.434325	-2.286782
C	-4.887340	3.167359	-2.263705
H	-2.022311	0.809445	-0.842941
H	0.474939	-3.099355	1.739098
H	-5.124483	-3.103154	-0.334015
H	-4.419943	-3.755859	1.156873
H	-5.414504	-2.288414	1.181714
H	6.281659	-0.382893	1.635175
H	5.296598	1.009350	2.092946
H	1.466725	1.765677	-1.221323
H	1.829727	0.823565	-2.665278
H	-5.846033	1.274753	-2.666080
H	-6.200503	1.936498	-1.074323
H	7.153150	1.645450	0.542152
H	5.585060	1.996870	-0.171183
H	6.498123	0.574534	-0.697825
H	3.612991	2.997896	-1.441127
H	2.684516	3.132893	-2.931386
H	4.052821	2.023690	-2.856240
H	-4.476759	3.729623	-1.425628
H	-4.113617	3.067579	-3.024642
H	-5.700121	3.753922	-2.691075

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	1.909962
P2	O4	1.588173
P2	O5	1.592254
P2	O3	1.636806
O3	C15	1.334180
O4	C19	1.430633
O5	C20	1.434674
O6	C18	1.333171
O6	C21	1.430554
O7	C18	1.201569
N8	N10	1.336584
N8	C13	1.333390
N8	C11	1.388744
N9	C11	1.337010
N9	C14	1.305609
N10	C15	1.317252
C11	C16	1.376895
C12	C13	1.370299
C12	C14	1.440845
C12	C18	1.479541
C13	H25	1.079545
C14	C17	1.495859
C15	C16	1.401440
C16	H26	1.074943
C17	H29	1.088964
C17	H28	1.086779
C17	H27	1.088978
C19	H31	1.092349
C19	H30	1.089308
C19	C22	1.512125
C20	H32	1.090262
C20	C23	1.511262
C20	H33	1.090109
C21	C24	1.509540
C21	H34	1.092365
C21	H35	1.092008
C22	H36	1.090478
C22	H37	1.089875
C22	H38	1.089413
C23	H39	1.089898
C23	H41	1.089935
C23	H40	1.090557
C24	H42	1.089537
C24	H43	1.089784
C24	H44	1.089639

Total SCF energy

	Value	Units
Total Energy	-1825.68979216	Eh
Nuclear Repulsion	2473.20039306	Eh
Electronic Energy	-4298.89018522	Eh
One Electron Energy	-7422.44138781	Eh
Two Electron Energy	3123.55120259	Eh
Potential Energy	-3645.45720831	Eh
Kinetic Energy	1819.76741614	Eh
Virial Ratio	2.00325447
Dispersion correction	-0.020009819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98506	0.97342	-0.01164
y	15.52235	-14.62405	0.89830
z	-14.60364	13.43023	-1.17341
μ [Debye]			3.75634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68979216	Eh
Final Single Point Energy	-1825.70980198
Nuclear Repulsion	2473.20039306	Eh
Dispersion correction	-0.020009819	Eh

Report data

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