EPN_CONF8_gas

Title:	EPN_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384365
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF8_gas
S	1.123359	1.858275	-1.325738
P	1.260849	0.356527	-0.139802
O	0.169231	-0.842108	-0.345079
O	1.018839	0.660202	1.420540
O	-5.849866	-0.269791	1.104196
O	-5.883383	0.508443	-0.889007
N	-5.317030	0.035644	0.065272
C	2.776286	-0.601841	-0.222736
C	-1.171917	-0.594407	-0.245242
C	3.073441	-1.530973	0.773287
C	3.651874	-0.415944	-1.285870
C	1.265115	1.946439	2.001076
C	4.242993	-2.267819	0.699032
C	4.820094	-1.159486	-1.356447
C	-1.826807	-0.906585	0.937935
C	-1.865869	-0.070034	-1.326933
C	5.115010	-2.083383	-0.365937
C	-3.878671	-0.183326	-0.043887
C	-3.190646	-0.708058	1.039245
C	-3.229695	0.136331	-1.226180
C	2.741426	2.222842	2.171462
H	2.399487	-1.677368	1.606977
H	3.418601	0.314958	-2.049530
H	0.794804	2.718297	1.388176
H	0.755339	1.922326	2.963798
H	4.476226	-2.987582	1.472140
H	5.500783	-1.013626	-2.184269
H	-1.269243	-1.312161	1.770435
H	-1.340623	0.172286	-2.239691
H	6.028601	-2.660525	-0.420574
H	-3.710190	-0.954467	1.953245
H	-3.779018	0.544828	-2.061429
H	2.877293	3.166449	2.700405
H	3.233024	1.439598	2.747720
H	3.243196	2.310857	1.207523

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	1.918488
P2	C8	1.794964
P2	O4	1.607935
P2	O3	1.634165
O3	C9	1.367480
O4	C12	1.432508
O5	N7	1.206884
O6	N7	1.206210
N7	C18	1.459020
C8	C11	1.389772
C8	C10	1.394148
C9	C16	1.388017
C9	C15	1.387892
C10	C13	1.384308
C10	H22	1.081982
C11	H23	1.082502
C11	C14	1.386569
C12	C21	1.511597
C12	H24	1.092064
C12	H25	1.089627
C13	H26	1.081736
C13	C17	1.388737
C14	H27	1.081620
C14	C17	1.386244
C15	C19	1.381931
C15	H28	1.080937
C16	C20	1.383025
C16	H29	1.080615
C17	H30	1.082001
C18	C19	1.386325
C18	C20	1.386062
C19	H31	1.079833
C20	H32	1.079938
C21	H33	1.090245
C21	H34	1.089593
C21	H35	1.090274

Total SCF energy

	Value	Units
Total Energy	-1637.20116900	Eh
Nuclear Repulsion	1949.37936845	Eh
Electronic Energy	-3586.58053744	Eh
One Electron Energy	-6120.24820090	Eh
Two Electron Energy	2533.66766345	Eh
Potential Energy	-3269.34392388	Eh
Kinetic Energy	1632.14275488	Eh
Virial Ratio	2.00309925
Dispersion correction	-0.017080947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69138	-17.10100	2.59037
y	1.51410	-2.12165	-0.60756
z	8.40446	-7.59215	0.81231
μ [Debye]			7.07105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.201169	Eh
Final Single Point Energy	-1637.21824995
Nuclear Repulsion	1949.37936845	Eh
Dispersion correction	-0.017080947	Eh

Report data

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