diphenamid_CONF1_gas

Title:	diphenamid_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379577
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diphenamid_CONF1_gas
O	-0.050320	1.956795	1.290793
N	1.581590	2.234040	-0.244783
C	0.021643	0.348158	-0.484806
C	-1.443930	0.082386	-0.229834
C	0.878787	-0.858644	-0.152128
C	0.500491	1.592834	0.272887
C	-2.362301	0.278189	-1.253222
C	1.511390	-1.005225	1.077694
C	-1.903638	-0.367615	1.003685
C	1.015897	-1.871756	-1.097678
C	-3.715006	0.037229	-1.055830
C	2.263935	-2.138822	1.352518
C	-3.251964	-0.608041	1.204596
C	1.767740	-3.002729	-0.825643
C	2.049841	3.456336	0.367627
C	2.285680	1.825008	-1.437597
C	-4.163739	-0.404552	0.177182
C	2.396818	-3.139588	0.403485
H	0.122448	0.530792	-1.558803
H	-2.019896	0.626431	-2.221189
H	1.416270	-0.237374	1.835343
H	-1.206661	-0.539026	1.812093
H	0.517946	-1.775756	-2.055667
H	-4.414202	0.195388	-1.866533
H	2.749346	-2.236278	2.314752
H	-3.594786	-0.954495	2.170750
H	1.862152	-3.778710	-1.574036
H	3.078301	3.343212	0.718767
H	2.024869	4.280331	-0.349606
H	1.420473	3.713593	1.212687
H	1.865930	2.268017	-2.346063
H	3.323046	2.150108	-1.362243
H	2.308966	0.743777	-1.550513
H	-5.216922	-0.593406	0.338677
H	2.986357	-4.020825	0.619034

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.213257
N2	C15	1.445099
N2	C16	1.444249
N2	C6	1.359376
C3	C6	1.533823
C3	C4	1.511142
C3	H19	1.094069
C3	C5	1.517149
C4	C7	1.388909
C4	C9	1.391187
C5	C10	1.392573
C5	C8	1.390732
C7	C11	1.388105
C7	H20	1.084193
C8	C12	1.388126
C8	H21	1.082901
C9	C13	1.384252
C9	H22	1.081056
C10	C14	1.385053
C10	H23	1.083935
C11	H24	1.082187
C11	C17	1.384504
C12	H25	1.082135
C12	C18	1.385588
C13	H26	1.082133
C13	C17	1.388640
C14	C18	1.387525
C14	H27	1.082198
C15	H28	1.092624
C15	H30	1.084625
C15	H29	1.092710
C16	H33	1.087360
C16	H32	1.089723
C16	H31	1.094421
C17	H34	1.082100
C18	H35	1.081941

Total SCF energy

	Value	Units
Total Energy	-749.97878528	Eh
Nuclear Repulsion	1275.53622396	Eh
Electronic Energy	-2025.51500924	Eh
One Electron Energy	-3548.17213955	Eh
Two Electron Energy	1522.65713031	Eh
Potential Energy	-1496.59699120	Eh
Kinetic Energy	746.61820591	Eh
Virial Ratio	2.00450107
Dispersion correction	-0.016305382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59645	-5.59642	1.00004
y	3.73023	-3.83001	-0.09978
z	-3.95280	2.98297	-0.96983
μ [Debye]			3.54998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-749.97878528	Eh
Final Single Point Energy	-749.99509067
Nuclear Repulsion	1275.53622396	Eh
Dispersion correction	-0.016305382	Eh

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