fenpyrazamine_CONF46_gas

Title:	fenpyrazamine_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437402
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF46_gas
S	3.113822	-0.265830	-0.560071
O	-1.213889	-2.327082	-0.828345
O	2.302414	1.575839	1.155075
N	0.659404	-1.333815	0.105376
N	0.849615	-0.136998	0.799414
N	-0.461926	1.732046	1.469917
C	1.200485	-2.512212	0.825060
C	-1.310345	-0.137097	0.148406
C	-0.709553	-1.374068	-0.285412
C	-0.363673	0.561392	0.831574
C	-2.713590	0.239581	-0.051836
C	1.489176	-3.640359	-0.150811
C	0.323340	-2.943734	1.993166
C	-3.064248	1.373331	-0.799412
C	2.043538	0.544907	0.590484
C	-3.717781	-0.558828	0.493801
C	-4.413291	1.691977	-0.935518
C	-2.027196	2.214909	-1.488403
C	-5.053825	-0.235265	0.337851
C	-5.402498	0.903192	-0.372940
C	4.510142	0.882442	-0.481608
C	4.408923	2.092812	-1.356561
C	3.446193	2.386601	-2.216142
H	2.160134	-2.181216	1.227398
H	0.578428	-4.062574	-0.566972
H	2.110789	-3.287448	-0.972871
H	2.030881	-4.433206	0.366053
H	0.827588	-3.724354	2.563605
H	-0.630549	-3.346842	1.654284
H	0.129870	-2.114746	2.675550
H	-3.437339	-1.444967	1.047580
H	-1.321333	2.244558	1.388976
H	0.358032	2.201327	1.812336
H	-4.692360	2.565714	-1.512410
H	-1.531070	2.917495	-0.814550
H	-1.245769	1.597518	-1.930938
H	-2.476574	2.807329	-2.284384
H	-5.818789	-0.868301	0.767387
H	-6.443509	1.169271	-0.501919
H	4.672216	1.174891	0.557003
H	5.378764	0.285633	-0.772520
H	5.246913	2.775456	-1.251059
H	3.489358	3.292212	-2.804578
H	2.588383	1.744706	-2.368143

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	C21	1.809529
S1	C15	1.768214
O2	C9	1.207214
O3	C15	1.203578
N4	C7	1.483015
N4	N5	1.396510
N4	C9	1.424212
N5	C15	1.390719
N5	C10	1.400304
N6	H32	1.003893
N6	C10	1.336999
N6	H33	1.004891
C7	C13	1.523176
C7	H24	1.091953
C7	C12	1.519336
C8	C9	1.441959
C8	C11	1.466656
C8	C10	1.360439
C11	C16	1.394122
C11	C14	1.402576
C12	H27	1.090504
C12	H26	1.089372
C12	H25	1.086700
C13	H28	1.090428
C13	H29	1.089606
C13	H30	1.091009
C14	C17	1.392831
C14	C18	1.502810
C16	H31	1.081925
C16	C19	1.383484
C17	C20	1.384632
C17	H34	1.083559
C18	H35	1.092633
C18	H37	1.089260
C18	H36	1.089788
C19	C20	1.386680
C19	H38	1.081853
C20	H39	1.082191
C21	H41	1.093305
C21	H40	1.091104
C21	C22	1.496925
C22	H42	1.085984
C22	C23	1.323647
C23	H43	1.080857
C23	H44	1.082114

Total SCF energy

	Value	Units
Total Energy	-1373.43455344	Eh
Nuclear Repulsion	2156.34487165	Eh
Electronic Energy	-3529.77942508	Eh
One Electron Energy	-6161.92474231	Eh
Two Electron Energy	2632.14531723	Eh
Potential Energy	-2741.99133390	Eh
Kinetic Energy	1368.55678047	Eh
Virial Ratio	2.00356417
Dispersion correction	-0.023546576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93096	-1.06498	0.86598
y	-0.66580	1.81804	1.15225
z	-0.61280	1.34954	0.73674
μ [Debye]			4.11455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43455344	Eh
Final Single Point Energy	-1373.45810001
Nuclear Repulsion	2156.34487165	Eh
Dispersion correction	-0.023546576	Eh

Report data

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