pyrazophos_CONF6_gas

Title:	pyrazophos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397738
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_CONF6_gas
S	2.717508	1.918464	1.507343
P	3.102486	0.275503	0.612516
O	2.198821	-1.029014	1.014216
O	4.485236	-0.436125	0.936563
O	3.065479	0.289138	-0.980097
O	-4.139520	1.105510	-1.587318
O	-5.601830	-0.464144	-0.962784
N	-1.027592	-0.692406	0.100316
N	-2.354458	-2.479054	0.916519
N	0.227434	-0.234822	0.085186
C	-1.164201	-1.879564	0.807652
C	-3.309380	-0.695764	-0.366666
C	-2.078065	-0.104000	-0.471723
C	-3.403614	-1.936214	0.360158
C	0.887085	-1.129765	0.791311
C	0.096049	-2.181298	1.274146
C	-4.687421	-2.685130	0.529214
C	-4.479135	-0.036187	-0.987061
C	5.642777	0.296417	1.349454
C	2.393365	1.295645	-1.750570
C	-5.179345	1.873702	-2.202019
C	6.305014	1.030415	0.205234
C	3.363342	2.357835	-2.212598
C	-5.924080	2.727893	-1.198668
H	-1.884487	0.824110	-0.987769
H	0.396859	-3.025237	1.868060
H	-5.437129	-2.090136	1.048594
H	-5.122746	-2.962687	-0.429564
H	-4.485704	-3.584916	1.104251
H	6.311739	-0.455025	1.766832
H	5.371690	0.990169	2.148541
H	1.580555	1.735105	-1.172555
H	1.952991	0.766429	-2.595542
H	-4.663070	2.497433	-2.931250
H	-5.863603	1.217279	-2.741716
H	6.528327	0.359523	-0.623454
H	7.242741	1.467540	0.549427
H	5.680849	1.843703	-0.164218
H	2.852114	3.056522	-2.875816
H	4.200066	1.926478	-2.761694
H	3.750596	2.926324	-1.367409
H	-6.645052	3.355682	-1.723011
H	-6.473997	2.121576	-0.481051
H	-5.244901	3.384607	-0.655225

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	1.910038
P2	O4	1.588527
P2	O5	1.593101
P2	O3	1.636991
O3	C15	1.334350
O4	C19	1.430733
O5	C20	1.434720
O6	C21	1.431507
O6	C18	1.333836
O7	C18	1.201741
N8	N10	1.335928
N8	C13	1.333021
N8	C11	1.388643
N9	C11	1.337143
N9	C14	1.305734
N10	C15	1.317071
C11	C16	1.377276
C12	C13	1.370167
C12	C14	1.440788
C12	C18	1.479276
C13	H25	1.079428
C14	C17	1.495866
C15	C16	1.401638
C16	H26	1.074920
C17	H27	1.088961
C17	H29	1.086725
C17	H28	1.088945
C19	H31	1.092392
C19	H30	1.089211
C19	C22	1.512134
C20	H32	1.089902
C20	C23	1.510819
C20	H33	1.089943
C21	C24	1.513600
C21	H34	1.089660
C21	H35	1.091042
C22	H37	1.090357
C22	H38	1.089731
C22	H36	1.089352
C23	H41	1.089720
C23	H40	1.089808
C23	H39	1.090585
C24	H44	1.089903
C24	H43	1.088579
C24	H42	1.090346

Total SCF energy

	Value	Units
Total Energy	-1825.68939588	Eh
Nuclear Repulsion	2475.48388156	Eh
Electronic Energy	-4301.17327744	Eh
One Electron Energy	-7427.04074224	Eh
Two Electron Energy	3125.86746480	Eh
Potential Energy	-3645.45878962	Eh
Kinetic Energy	1819.76939374	Eh
Virial Ratio	2.00325316
Dispersion correction	-0.020316833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85354	2.83169	-0.02184
y	14.17669	-13.35093	0.82576
z	-12.72320	11.51678	-1.20642
μ [Debye]			3.71642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68939588	Eh
Final Single Point Energy	-1825.70971271
Nuclear Repulsion	2475.48388156	Eh
Dispersion correction	-0.020316833	Eh

Report data

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